Conference Presentations

Here are the conference presentations of which I have been a co-author. It all started out at ChemConn 1994!

11 PUBLISHED CONFERENCE ABSTRACTS

MA Nael, RJ Doerksen “Identification of natural products as inhibitors of the protein kinase RNA-like endoplasmic reticulum kinase to manage Alzheimer’s disease.” Planta Medica, 2014-07-14. doi: 10.1055/s-0034-1382588

P Pandey, KK Roy, H Liu, KM Elokely, S Pettaway, SJ Cutler, RJ Doerksen “Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits.” Planta Medica, 2014-07-14, doi: 10.1055/s-0034-1382589

MM Ghoneim, KM Elokely, AA El-Hela, AEI Mohammad, SJ Cutler, RJ Doerksen, SA Ross “Computationally assisted assignment of highly strained isochromene nucleus.” Planta Medica, 2014-07-14, doi: 10.1055/s-0034-1382683

J Oh, JJ Bowling, Y Zou, AG Chittiboyina, RJ Doerksen, D Ferreira, TD Leininger, MT Hamann “Configurational Assignments of Conformationally Restricted Bis-Monoterpene Hydroquinones: Utility in Exploration of Endangered Plants.” Planta Medica, 2013-07-04, doi: 10.1055/s-0033-1348733

Y Ding, H Liu, RJ Doerksen, NPD Nanayakkara, BL Tekwani, IA Khan, L Walker “Hydroxylation Derivatives of Some 8-Aminoquinoline Compounds: Theoretical Insights into Their Toxicity, Feasibility, and Regioselectivity.” Planta Medica, 2012-03-07, doi: 10.1055/s-0032-1307533

S Liu; RY Patel; PR Daga; H Liu; G Fu; RJ Doerksen; Y Chen; D Wilkins “Multi-class joint rule extraction and feature selection for biological data,” In Proceedings of the IEEE International Conference Bioinformatics & Biomedicine (BIBM 2011), pp. 476-481, Atlanta, GA, 11/12-15/2011.

PR Daga; S Odde; MT Hamann; RJ Doerksen “Free energy calculations on the binding of natural latrunculins and semi-synthetic derivatives to G-actin,” Planta Medica 75, 431-432 (2009). doi: 10.1055/s-2009-1216490

JJ Bowling; PR Daga; S Odde; SA Ahmed; MK Mesbah; DT Youssef; S Kudrimoti; S Khalifa; RJ Doerksen; MT Hamann “Actin-binding comparisons of the marine natural product latrunculin B with natural and semisynthetic latrunculin B analogs,” Planta Medica 74, 341-342 (2008).

AE Wahba; J Peng; P Sivaprakasam; S Odde; RJ Doerksen; MT Hamann “Regio-controlled nitration of manzamine A as intermediates for producing manzamine analogues with better docking scores with GSK-3 beta,” Planta Medica 74, 335 (2008).

P Sivaprakasam; M Hamann; RJ Doerksen “Blind docking of manzamines into glycogen synthase kinase-3 beta,” Planta Medica 74, 335 (2008).

RJ Doerksen; B Chen; D Liu; WF DeGrado; ML Klein “Designed intramolecular hydrogen bonds stabilizing antimicrobial amphiphilic polymers,” Polymer Preprints 44, 598 (2003).

56 CONFERENCE TALKS

P Pandey; KK Roy; RJ Doerksen “Cannabis-derived compounds as cannabinoid receptor modulators: Systematic analysis using molecular docking and binding free-energy studies.” 25th Annual International Cannabinoid Research Society Symposium on the Cannabinoids, Wolfville, NS, Canada, Jun 29-Jul 2, 2015.

P Pandey; KK Roy; RJ Doerksen “Identification and characterization of allosteric site(s) for CB2 negative allosteric modulators (NAMS).” 42nd Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 17, 2015.

KK Roy; RJ Doerksen “Investigation of protein targets for antimalarial compounds/drugs with unknown mechanism of action (MOA): Computational approaches.” 3rd University of Mississippi Malaria Symposium. Oxford, MS, Apr 2015.

P Pandey; KK Roy; RJ Doerksen “Identification and characterization of allosteric site(s) for dihydrogambogic acid (DHGA) and trans-β-caryophyllene (TBC) as cannabinoid CB2 allosteric modulators.” 249th American Chemical Society National Meeting, Division of Computers in Chemistry, Denver, CO, Mar 22-26, 2015.

SE Slater; G. Fu; MA Nael; MA Avery; RJ Doerksen “Structure-based lead optimization of a novel glycogen synthase kinase 3 beta (GSK-3β) inhibitor.” 248th American Chemical Society National Meeting, Division of Computers in Chemistry, San Francisco, CA, Aug 10-14, 2014.

SE Slater; J Kollar; KK Roy; KM Elokely; C-H Lu; S Krishna; RJ Doerksen; MA Avery “Finding a more feasible mechanism of action for artemisinin.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 18, 2014.

P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Identification of cannabinoid CB1 ligands through structure-based virtual screening.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 18, 2014.

AE Wahba; P Sivaprakasam; RJ Doerksen; MT Hamann “Modification and replacement of the β-carboline moiety to optimize antimalarial efficacy and toxicity of manzamine alkaloids.” 2nd Annual University of Mississippi Malaria Symposium 2014, Oxford, MS, Apr 24, 2014.

P Pandey; KK Roy; RY Patel; RJ Doerksen “Utilizing the ensemble docking method for ranking and selection of representative cannabinoid receptor type 2 (CB2) models.” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013. P Pandey won Best Graduate Student Central Nervous System Oral Presentation award.

MA Nael; RAS Gordji; J Bae; S Jo; RJ Doerksen “Prediction of paclitaxel loading into polymeric nano-systems for drug delivery.” 16th Mid-South Annual Engineering and Science Conference (MAESC 2013), University of Mississippi, Oct 2013.

RAS Gordji; M Nael; J Bae; S Jo; RJ Doerksen “Computational design of nanoparticles based on calculations of the optimal properties for drug delivery.” 16th Mid-South Annual Engineering and Science Conference (MAESC 2013), University of Mississippi, Oct 2013.

J Bae; MA Nael; F Mahdi; Y-D Zhou; RJ Doerksen; S Jo “Optimization of redox-triggered polymer nanoparticles for drug delivery via computational approaches.” 16th Mid-South Annual Engineering and Science Conference (MAESC 2013), University of Mississippi, Oct 2013.

MN Nael; J Bae; S Jo; RJ Doerksen “Study of a redox sensitive polymer for drug delivery.” 40th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Little Rock, AR, May 2013.

KM Elokely; P Pandey, MB Jekabsons; RJ Doerksen “Computational modeling: Structural insights into Bax binding to the voltage dependent anion channel 1 (VDAC1).” 40th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Little Rock, AR, May 2013. P. Pandey won the Nobles-Sam Award for best oral presentation by a University of Mississippi Department of Medicinal Chemistry student.

KM Elokely; RJ Doerksen “Computational workflow for Human African trypanosomiasis phosphodiesterase inhibitor identification.” 245th American Chemical Society (ACS) National Meeting & Exposition, New Orleans, LA, Apr 2013. Received Teach-Discover-Treat KNIME Award.

Z Zhao; G Fu; S Liu; KM Elokely; RJ Doerksen; Y Chen; DE Wilkins “Drug activity prediction using Multiple Instance Learning via joint instance and feature selection.” 10th Annual MidSouth Computational Biology and Bioinformatics Society (MCBIOS) Meeting, Columbia, MO, Apr 2013.

A Chatterjee; RJ Doerksen; SJ Cutler; IA Khan; A Dasmahapatra; JS Williamson “Virtual screening, synthesis and biological evaluation of novel CDK-5 inhibitors to target Alzheimer’s disease.” 39th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Monroe, LA, May 2012.

KM Elokely; G Fu; RJ Doerksen “CDK2/GSK-3β selectivity study.” 39th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Monroe, LA, May 2012.

G Fu; X Nan; H Liu; RY Patel; PR Daga; K Elokely; Y Chen; D Wilkins; RJ Doerksen “Multiple-instance learning (MIL): A framework to identify bioactive conformations.” 9th Annual MidSouth Computational Biology and Bioinformatics Society (MCBIOS) Meeting, Oxford, MS, Feb 2012.

S Liu; RY Patel; PR Daga; H Liu; G Fu; RJ Doerksen; Y Chen; D Wilkins “Multi-class joint rule extraction and feature selection for biological data.” IEEE International Conference Bioinformatics & Biomedicine (BIBM 2011), Atlanta, GA, Nov 2011.

H Liu; RY Patel; DA Kevin; RJ Doerksen “Classification models for cannabinoid receptor-2 antagonists.” 242nd American Chemical Society (ACS) National Meeting & Exposition, Denver, CO, USA, Aug-Sep 2011.

G Fu; P Sivaprakasam; OR Dale; SP Manly; SJ Cutler; RJ Doerksen “Pharmacophore modeling, ensemble docking and virtual screening studies on glycogen synthase kinase-3β.” 242nd American Chemical Society (ACS) National Meeting & Exposition, Denver, CO, USA, Aug-Sep 2011.

G Fu; S Liu; X Nan; Z Zhao; Y Chen; DE Wilkins; RJ Doerksen “Implementation of machine-learning algorithms for identification and development of novel GSK-3β inhibitors.” 242nd American Chemical Society (ACS) National Meeting & Exposition, Denver, CO, USA, Aug-Sep 2011.

H Liu; LA Walker; RJ Doerksen “Computational approaches to understand the methemoglobinemia caused by 8-aminoquinolines.” 242nd American Chemical Society (ACS) National Meeting & Exposition, Denver, CO, USA, Aug-Sep 2011.

H Liu; RJ Doerksen; LA Walker “DFT study on the radical anions formed by 8-aminoquinoline drugs.” 94th Canadian Chemistry Conference and Exhibition (CSC2011), Montreal, Canada, Jun 2011.

H Liu; LA Walker; RJ Doerksen “The effect of a substituent at the 5-position on the methemoglobinemia caused by primaquine analogs.” 4th Annual Mississippi Biophysical Consortium 2011 Annual Meeting, Oxford, MS, Jun 2011.

G Fu; S Liu; X Nan; Z Zhao; Y Chen; D Wilkins; RJ Doerksen “Hierarchical quantitative structure-activity relationship analysis and virtual screening studies on glycogen synthase kinase-3β,” 38th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Houston, TX, May 2011. G. Fu won the Nobles-Sam Award for best oral presentation by a University of Mississippi Department of Medicinal Chemistry student.

H Liu; LA Walker; RJ Doerksen “Computational study on the mechanism of methemoglobinemia caused by primaquine and its derivatives.” 2011 Southeast Theoretical Chemistry Association (SETCA) Annual Meeting, Starkville, MS, May 2011.

X Nan; G Fu; Z Zhao; S Liu; RY Patel; H Liu; PR Daga; RJ Doerksen; X Dang; Y Chen; D Wilkins “Leveraging domain information to restructure biological prediction.” 8th Annual MidSouth Computational Biology and Bioinformatics Society Meeting, College Station, TX, Apr 2011. X Nan received a travel award from the conference.

G Fu; Y Chen; DE Wilkins; RJ Doerksen “Implementation of machine-learning algorithms for identification and development of novel GSK-3β inhibitors.” Mississippi NSF EPSCoR Student Retreat, Jackson, MS, Nov 2010.

H Liu; LA Walker; NPD Nanayakkara; RJ Doerksen “Methemoglobinemia caused by 8-aminoquinoline drugs: DFT calculations suggest an analogy to H4B’s role in nitric oxide synthase.” 240th ACS National Meeting & Exposition, Boston, MA, Division of Computers in Chemistry, Aug 2010.

G Fu; P Sivaprakasam; OR Dale; SP Manly; SJ Cutler; RJ Doerksen “Pharmacophore modeling, ensemble docking, and virtual screening studies on glycogen synthase kinase-3β.” 37th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 2010.

AE Wahba; P Sivaprakasam; RJ Doerksen; AMS Mayer; MT Hamann “Replacement of the β-carboline moiety in manzamine alkaloids: Opening the door for generating manzamine-like analogs with lower or no toxicity.” 37th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 2010.

PR Daga; RJ Doerksen “Hepatitis B virus DNA polymerase inhibition: Computational insight into resistance development.” 36th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2009.

S Prasanna; PR Daga; A Xie; RJ Doerksen “Protein modeling and virtual screening to discover novel GSK-3 inhibitors.” 237th ACS National Meeting & Exposition, Salt Lake City, UT, Division of Computers in Chemistry, Mar 2009.

PR Daga; RJ Doerksen “Hepatitis B virus DNA polymerase inhibition: Computational insight into resistance development.” 237th ACS National Meeting & Exposition, Salt Lake City, UT, Division of Computers in Chemistry, Mar 2009.

RJ Doerksen; P Sivaprakasam “Topological polar surface area: A useful descriptor in 2D-QSAR.” 236th ACS National Meeting & Exposition, Philadelphia, PA, Division of Chemical Information, Aug 2008.

PR Daga; RJ Doerksen “Binding of spiroquinazolinones to phosphodiesterase-7: Insights from Molecular Electrostatic Potential.” 35th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Little Rock, AK, May 2008. PR Daga won the Nobles-Sam Award for best oral presentation by a University of Mississippi Department of Medicinal Chemistry student.

AE Wahba; J Peng; P Sivaprakasam; S Odde; RJ Doerksen; MT Hamann “Regio-controlled nitration of manzamine A as intermediates for producing manzamine analogues with better docking scores with GSK-3β.” 235th ACS National Meeting & Exposition, New Orleans, LA, Division of Medicinal Chemistry, Apr 2008.

P Sivaprakasam; S Odde; A Xie; RJ Doerksen “Genetic algorithm-guided QSPR model for drug absorption.” PharmForum 2007, American Association of Pharmaceutical Scientists 6th Annual Southern Regional Discussion Group, Memphis, TN, May 2007.

P Sivaprakasam; S Odde; A Xie; RJ Doerksen “First pharmacophore model and novel qsar models for antimalarial farnesyltransferase inhibitors.” 34th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Monroe, LA, May 2007. P. Sivaprakasam won the Nobles-Sam Award for best oral presentation by a University of Mississippi Department of Medicinal Chemistry student.

RJ Doerksen; S Odde; A Xie; R Mohamed; R Stanikunite; Z. Bie; MT Hamann; SA Ross “Absolute configuration of bioactive flexible natural products from DFT optical rotations based on Monte Carlo conformational search and ab initio geometries.” Division of Physical Chemistry, 233rd American Chemical Society National Meeting, Chicago, IL, Mar 2007.

P Sivaprakasam; A Xie; RJ Doerksen “Pharmacophore model for antimalarial farnesyltransferase inhibition.” 2007 Annual Meeting of the Mississippi Academy of Sciences in Starkville, MS, Feb 2007. P Sivaprakasam won an award for best graduate student oral presentation in the Health Sciences division of the meeting for this talk.

RJ Doerksen “Computational approaches to antimalarial drug targets.” Antimalarial Consortium Meeting, Oxford, MS, Oct 2006.

R. Clark, A. Xie and R. J. Doerksen “3D-QSAR analysis of inhibitors of farnesyltransferase.” 2006 Summer Research Institute for Undergraduates Research Symposium, University of Mississippi, University, MS, Jul 2006.

N. Tosso, P. Sivaprakasam and R. J. Doerksen “2D and 3D-QSAR analysis of Plasmodium falciparum dihydrofolate reductase inhibitors.” 2006 Summer Research Institute for Undergraduates Research Symposium, University of Mississippi, University, MS, Jul 2006.

RJ Doerksen; B Chen; D Liu; WF DeGrado; ML Klein “Joint computational-experimental approach to effective and selective antimicrobial oligomers.” Division of Computers in Chemistry: Interplay between computer modeling and experiments on complex biological systems, 227th American Chemical Society National Meeting, Anaheim, CA, Mar 2004.

RJ Doerksen; B Chen; J Yuan; JD Winkler; ML Klein “Novel conformationally-constrained 8-helical β-peptides.” Division of Organic Chemistry: Proteins, Peptides, Amino Acids, and Nucleotides, 227th American Chemical Society National Meeting, Anaheim, CA, Mar 2004.

RJ Doerksen; B Chen; D Liu; WF DeGrado; ML Klein “Designed intramolecular hydrogen bonds stabilizing antimicrobial amphiphilic polymers.” Polymer Division: Polymer Design Using Non-covalent Methods, 225th American Chemical Society (ACS) National Meeting, New Orleans, LA, Mar 2003.

RJ Doerksen; B Chen; WF DeGrado; ML Klein “Accurate energetics for in-plane vs out-of-plane phenol, thiophenol, anisole, and thioanisole.” Division of Computers in Chemistry General Contributions: Quantum Chemistry, 225th ACS National Meeting, New Orleans, LA, Mar 2003.

D Liu; J Yuan; B Chen; RJ Doerksen; Sungwok Choi, ML Klein; JD Winkler; WF DeGrado “De novo design and synthesis of antimicrobial oligo-amino acid-salicylamide.” Division of Medicinal Chemistry: General Oral Session, 225th ACS National Meeting, New Orleans, LA, Mar 2003.

B Chen; RJ Doerksen; ML Klein “Computational design of biomimetic materials.” Applying Computational Chemistry and Molecular Simulations: Functionalities Session, American Institute of Chemical Engineers Annual Meeting, Indianapolis, IN, Nov 2002.

B Chen; RJ Doerksen; ML Klein “Computational design of biomimetic materials.” Division of Computers in Chemistry General Session, 224th ACS National Meeting, Boston, MA, Aug 2002.

RJ Doerksen; N El‑Bakali Kassimi; VJ Steeves; AJ Thakkar “Bond orders and polarizabilities as measures of aromaticity: Azines, azoles, oxazoles, and thiazoles.” Conference on Chemical Bonding: State of the art in conceptual quantum chemistry, La Colle‑sur‑Loup, France, Jun 2000.

RJ Doerksen; N El-Bakali Kassimi; VJ Steeves; AJ Thakkar “Quantitative aromaticity scales derived from accurate polarizabilities and bond orders.” 13th Annual Symposium on Chemical Physics, University of Waterloo, Waterloo, ON, Canada, Oct 1997.

RJ Doerksen; AJ Thakkar “Confrontation between theory and experiment for properties of aromatic molecules.” 12th Annual Symposium on Chemical Physics, University of Waterloo, Waterloo, ON, Canada, Nov 1996.

165 CONFERENCE POSTER DISCUSSIONS

MA Nael; RJ Doerksen “Virtual screening of new inhibitors of the protein kinase RNA-like endoplasmic reticulum kinase (PERK).” 2015 American Association of Pharmaceutical Scientist (AAPS) Annual Meeting and Exposition, Orlando, FL, Oct 27, 2015.

MA Nael; RJ Doerksen “Insights into optimal design of protein kinase inhibitors: Role of waters in the binding site.” 24th National NSF (National Science Foundation) EPSCoR Conference, Portsmouth, NH, Oct 2015.

KK Roy; P Pandey; RJ Doerksen “Cannabinoid receptor modeling and molecular dynamics simulations.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.

MA Nael; RJ Doerksen “Design of multiple-kinase inhibitors to manage Alzheimer’s disease.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.

P Pandey; KK Roy; RJ Doerksen “Search of potential allosteric site(s) in the cannabinoid CB2 receptor for the discovery of novel CB2 allosteric modulators.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.

RJ Doerksen, KK Roy, MA Nael, P Pandey “Computational medicinal chemistry capabilities and accomplishments.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.

J Bae; LE McNamara; MA Nael; F Mahdi; RJD; GL Bidwell; NI Hammer; S Jo “Nitroreductase-triggered activation of a novel caged fluorescent probe obtained from methylene blue.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.

EA Peralta; E Ferreira; M Nael; RJ Doerksen “Docking studies of manzamine A and manzamine 8-OH in the Mycobacterium tuberculosis shikimate kinase.” Universidad La Salle Pharmacobiology Chemistry Program Poster Day, Mexico City, Mexico, Sep 2015.

MA Nael; RJ Doerksen “Design of new inhibitors of the protein kinase RNA-like endoplasmic reticulum kinase (PERK).” Drug Discovery and Development Colloquium 2015, Oxford, MS, June 22-24, 2015

MA Nael; RJ Doerksen “Binding of bryostatin 1 to the C1B domain of protein kinase C epsilon (PKC-ε).” 8th Annual Mississippi Biophysical Consortium 2015 Annual Meeting, Oxford, MS, Jun 2015.

V Gadepalli; P Pandey; KK Roy; SA Ross; I Muhammad; RJ Doerksen “Docking studies on leonotis leonurus and leonurus cardiac derived compounds for their potential activity at CB1 and CB2.” University of Mississippi Medical Center Annual Neuroscience Research Day, May 29, 2015.

MA Nael; RJ Doerksen “Design of new inhibitors of the protein kinase RNA-like endoplasmic reticulum kinase (PERK).” University of Mississippi Medical Center Annual Neuroscience Research Day, May 29, 2015.

KK Roy; P Pandey; RJ Doerksen “Utilizing multiple GPCR templates for modeling of cannabinoid CB1 and CB2 receptors in their active states.” University of Mississippi Medical Center Annual Neuroscience Research Day, May 29, 2015.

P Pandey; KK Roy; RJ Doerksen “Identification and characterization of allosteric sites for garcinolic acid (GA) as a positive allosteric modulator (PAM) of CB2 receptor.” University of Mississippi Medical Center Annual Neuroscience Research Day, May 29, 2015.

MA Nael; RJ Doerksen “Targeting protein kinase C epsilon (PKC-ε) to manage Alzheimer’s disease.” 42nd Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 17, 2015.

V Gadepalli; MA Nael; RJ Doerksen “Title.” 42nd Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 17, 2015.

P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Protein structure-based virtual screening: Identification of natural product-derived hits as cannabinoid receptor 1 modulators.” 1st University of Mississippi Neuroscience Research Showcase, Apr. 2015.

P Pandey; KK Roy; RJ Doerksen “Protein structure-based virtual screening led to identification of novel natural product-derived hits as cannabinoid receptor 1 modulators.” 249th American Chemical Society National Meeting, Division of Computers in Chemistry, Denver, CO, Mar 22-26, 2015. Pankaj Pandey won a $1,150 Chemical Computing Group Research Excellence Award in Medicinal Chemistry and a copy of CCG’s MOE (Molecular Operating Environment) software with a one-year license.

KK Roy; P Pandey; RJ Doerksen “Structural insights into the mechanism of activation of the human cannabinoid type 2 (CB2) receptor: Molecular dynamics study of an agonist-bound state.” 249th American Chemical Society National Meeting, Division of Computers in Chemistry, Denver, CO, Mar 22-26, 2015.

SE Slater; KK Roy; J Kollar; MA Nael; KM Elokely; RJ Doerksen; MA Avery “Determining alternative artemisinin binding sites in PfSERCA.” MidSouth Computational Biology and Bioinformatics Society (MCBIOS) Annual Meeting in Little Rock, AR in Mar 2015. Shuneize Slater won First Place Graduate Student Biological Bioinformatics Poster Presentation.

MA Nael; SE Slater; RJ Doerksen “Analysis of water molecules in the active site of the protein kinase RNA-like Endoplasmic Reticulum Kinase (PERK): Insights for lead optimization.” Southeastern Regional Meeting of the American Chemical Society (SERMACS) 2014, Nashville, TN, Nov 2014.

P Pandey; KK Roy; RJ Doerksen “Identification and characterization of allosteric site(s) for known CB2 allosteric modulators.” University of Mississippi School of Pharmacy Research Day, Nov 2014.

P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Novel natural product-derived hits as cannabinoid receptor modulators identified through protein structure-based virtual screening.” University of Mississippi School of Pharmacy Research Day, Nov 2014.

KK Roy; DA Colby; RJ Doerksen “Molecular insights into the orthosteric and allosteric modulation of the γ-aminobutyric acid type B (GABAB) receptor.” University of Mississippi School of Pharmacy Research Day, Nov 2014.

KK Roy; AK Agarwal; AM Clark; RJ Doerksen “Computational insights into the protein-ligand interactions of a new antifungal natural product that inhibits the yeast heat shock protein 90 (Hsp90) chaperone.” University of Mississippi School of Pharmacy Research Day, Nov 2014.

J Bae; MA Nael; L Jiang, PT Hwang, F Mahdi; HW Jun; WM Elshamy; YD Zhou; SN Murthy; RJ Doerksen; S Jo “Quinone propionic acid-based redox-sensitive polymer nanoparticles for controlled drug delivery.” American Association of Pharmaceutical Scientist (AAPS) Annual Meeting and Exposition, San Diego, CA, Oct 2014.

SE Slater; J Kollar; KK Roy; C-H Lu; S Krishna; RJ Doerksen; MA Avery “Ferrous ion/PfATP6 dual requirement for antimalarial activity: Making strides towards understanding the MOA of artemisinin.” 248th American Chemical Society National Meeting, San Francisco, CA, Division of Medicinal Chemistry, Aug 2014.

MA Nael; RJ Doerksen “Identification of natural products as inhibitors of the protein kinase RNA-like endoplasmic reticulum kinase to manage Alzheimer’s disease.” American Society of Pharmacognosy 2014 Annual Meeting, Oxford, MS, Aug 2014.

P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits.” American Society of Pharmacognosy 2014 Annual Meeting, Oxford, MS, Aug 2014.

MM Ghoneim; KM Elokely; AA El-Hela; AI Mohammad; RJ Doerksen; SJ Cutler; SA Ross “Computationally assisted assignment of highly strained isochromene nucleus.” American Society of Pharmacognosy 2014 Annual Meeting, Oxford, MS, Aug 2014.

RJ Doerksen; LA Walker, et al. “The metabolism of 8-aminoquinolines in relation to their efficacy and safety.” 17th World Congress of Basic and Clinical Pharmacology (WCP2014), Cape Town, South Africa, July 2014.

KK Roy; P Pandey; RJ Doerksen “Computational modeling and simulation of the human cannabinoid CB2 receptor.” NIH, NIGMS Fifth Biennial National IDeA Symposium of Biomedical Research Excellence (NISBRE), Washington, DC, Jun 2014.

V Gadepalli; P Pandey; KK Roy; SA Ross; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonurus cardiaca derived compounds for their potential activity at CB1 and CB2.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2014.

MA Nael; RJ Doerksen “Targeting protein kinase RNA-like endoplasmic reticulum kinase to manage Alzheimer’s disease.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2014.

S Slater; G. Fu; M Nael; MA Avery; RJ Doerksen “Identification of novel phthalimide inhibitors of GSK-3B: A computational study.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2014.

Y Ding; H Liu; NPD Nanayakkara; IA Khan; BL Tekwani; LA Walker; RJ Doerksen “Some 8-aminoquinoline analogues and their derivatives: Theoretical evaluation of their potential hemotoxicity as antimalarial candidates.” 2nd Annual University of Mississippi Malaria Symposium 2014, Oxford, MS, Apr 2014.

Y Ding; H Liu; NPD Nanayakkara; IA Khan; BL Tekwani; LA Walker; RJ Doerksen “Hydroxylated derivatives of 8-aminoquinolines: Theoretical Insights into feasibility of formation, regioselectivity, and potential toxicity.” 2nd Annual University of Mississippi Malaria Symposium 2014, Oxford, MS, Apr 2014.

J Kollar; SE Slater; KK Roy; RJ Doerksen; MA Avery “Possible mechanism of action of artemisinins: SERCA hypothesis expanded.” 2nd Annual University of Mississippi Malaria Symposium 2014, Oxford, MS, Apr 2014.

SE Slater; J Kollar; KK Roy; RJ Doerksen; MA Avery “The artemisinin argument: Basis for questioning the accepted mechanism.” 2nd Annual University of Mississippi Malaria Symposium 2014, Oxford, MS, Apr 2014. Shuneize Slater won 2nd place.

S Slater; G Fu; MA Nael; MA Avery; RJ Doerksen “Development of novel phthalimide inhibitors of glycogen synthase kinase-3 beta (GSK-3β).” University of Mississippi Graduate Student Council Research Forum Poster Competition, Oxford, MS, Apr 2014. Shuneize Slater won 2nd place.

MA Nael; J Bae; RAS Gordji; S Jo; RJ Doerksen “Prediction of hydrophobic drug loading into polymeric micelles for drug delivery.” Mississippi National Science Foundation (NSF) EPSCoR Annual Meeting, Starkville, MS, Mar 2014.

V Gadepalli; RJ Doerksen “3D analysis and selective targeting of ERK2/caspase-9 interaction for the development of probes to suppress caspase-9 activation.” Mississippi National Science Foundation (NSF) EPSCoR Annual Meeting, Starkville, MS, Mar 2014.

LE Jobe; KM Elokely; RJ Doerksen “Computational analysis of water…2-aminopyrimidine hydrogen bonding interactions with protein kinase GSK-3β.” 247th American Chemical Society National Meeting, CHED: Division of Chemical Education, Dallas, TX, Mar 2014.

RJ Doerksen; AW Boler; KM Elokely; V Gadepalli; H Liu; HM Matalgah; MC Ott; P Pandey; RY Patel; KK Roy; M Yadav “Cannabinoid receptor 1 models for protein structure based drug design of antagonists.” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013.

V Gadepalli; P Pandey; KK Roy; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonuris cardiaca derived compounds for their potential activity at human cannabinoid receptor type 1 (CB1).” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013.

KK Roy; P Pandey; RJ Doerksen “Uncovering the characteristic features of active state three-dimensional (3D) structure of the human cannabinoid type 2 receptor.” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013.

P Pandey; NN Mohammed; Z Rahman; MA Repka; RJ Doerksen “Modeling studies on inclusion complex of clotrimazole in 2-hydroxypropyl [beta] cyclodextrin.” 2013 American Association of Pharmaceutical Scientists Annual Meeting and Exposition, San Antonio, TX, Nov 2013.

RJ Doerksen; KM Elokely; LE Jobe “Computational analysis of water…2-aminopyrimidine hydrogen bonding interactions with protein kinase GSK-3 beta.” Southeast Regional Meeting of the American Chemical Society (SERMACS) 2013, Atlanta, GA, Nov 2013.

V Gadepalli; P Pandey; KK Roy; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonuris cardiaca derived compounds for their potential activity at CB1.” 17th Annual University of Mississippi School of Pharmacy National Center for Natural Products Research Poster Day, Nov 2013.

J Bae; MA Nael; F Mahdi; Y Zhou; RJ Doerksen; S Jo “Redox-responsive polymeric nanoparticles for cytotoxic drug delivery via computational approaches.” 17th Annual University of Mississippi School of Pharmacy National Center for Natural Products Research Poster Day, Nov 2013.

J Oh; W Zou; MA Ibrahim; AG Chittiboyina; RJ Doerksen; D Ferreira; M Na; MT Hamann “Investigation on endangered plant species for the alleviation of human diseases.” 17th Annual University of Mississippi School of Pharmacy National Center for Natural Products Research Poster Day, Nov 2013. J Oh won 2nd Prize.

V Gadepalli; P Pandey; KK Roy; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonuris cardiaca derived compounds for their potential activity at CB1.” University of Mississippi School of Pharmacy Rho Chi Poster Day, Oct 2013. Veena Gadepalli won First Place.

A Chatterjee; SJ Cutler; RJ Doerksen; IA Khan; JS Williamson “Identification of novel, selective CDK5/p25 inhibitor: Structure based virtual screening, synthesis and SAR studies.” 246th American Chemical Society National Meeting & Exposition, Indianapolis, IN, Sep 2013.

KM Elokely; RJ Doerksen “Shape constraints to identify new CB1 antagonist hits.” Gordon Research Conference: “Cannabinoid Function in the CNS: Cannabinoids in Synapses, Circuits and the Human Brain.” Waterville Valley, NH, Aug 2013.

P Pandey; KK Roy; RY Patel; RJ Doerksen “Ensemble docking approach toward the identification of representative cannabinoid 2 (CB2) receptor conformations for structure-based virtual screening.” Gordon Research Conference: “Cannabinoid Function in the CNS: Cannabinoids in Synapses, Circuits and the Human Brain.” Waterville Valley, NH, Aug 2013.

KM Elokely; RJ Doerksen “Preparation and validation of 3D models for the CB1 receptor.” Gordon Research Seminar: “Cannabinoid Function in the CNS: Endocannabinoids in Neurophysiology and Neuropathology.” Waterville Valley, NH, Aug 2013.

P Pandey; KK Roy; RY Patel; RJ Doerksen “Ensemble docking approach toward the identification of representative cannabinoid 2 (CB2) receptor conformations for structure-based virtual screening.” Gordon Research Seminar: “Cannabinoid Function in the CNS: Endocannabinoids in Neurophysiology and Neuropathology.” Waterville Valley, NH, Aug 2013.

J Oh; JJ Bowling; Y Zou; AG Chittiboyina; RJ Doerksen; D Ferreira; TD Leininger; MT Hamann “Configurational assignments of conformationally restricted bis-monoterpene hydroquinones: Utility in exploration of endangered plants.” American Society of Pharmacognosy 2013 Annual Meeting, St. Louis, MO, Jul 2013.

H Liu; RY Patel; RJ Doerksen “Structure of the cannabinoid receptor 1: Homology modeling and enrichment study based on CB1 antagonist docking.” 23rd Annual International Cannabinoid Research Society Symposium on the Cannabinoids, Vancouver, BC, Canada, Jun 2013.

V Gadepalli; RJ Doerksen “Targeting interactions of ERK2 and caspase-9 to suppress caspase-9 activation.” 40th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Little Rock, AR, May 2013.

KM Elokely; P Pandey; MB Jekabsons; RJ Doerksen “Insights into interactions of voltage dependent anion channel 1 (VDAC1) and Bax.” Mississippi NSF EPSCoR Annual Meeting, Hattiesburg, MS, Apr 2013.

MN Nael; J Bae; S Jo; RJ Doerksen “Prediction of paclitaxel loading into amphiphilic block copolymers comprised of polyethylene glycol and redox-sensitive polyester with pendant trimethyl-locked quinone propionate.” Mississippi NSF EPSCoR Annual Meeting, Hattiesburg, MS, Apr 2013.

J Bae; MA Nael; F Mahdi; Y-D Zhou; RJ Doerksen; S Jo “Optimization of trimethyl-lock quinone propionic acid-based redox-sentitive polymer nanoparticles for drug delivery application.” Mississippi NSF EPSCoR Annual Meeting, Hattiesburg, MS, Apr 2013.

KM Elokely; G Fu; RJ Doerksen “Structural assessment for active and selective kinase inhibitors: GSK-3β and CDK2 case studies.” 245th American Chemical Society National Meeting & Exposition, New Orleans, LA, Apr 2013.

MN Nael; J Bae; S Jo; RJ Doerksen “Modeling of trimethyl-locked quinone based polymers for drug delivery.” SOP/NCNPR Annual Research Day, University of Mississippi, MS, Nov 2012.

KM Elokely; P Pandey; MB Jekabsons; RJ Doerksen “Insights into interactions of voltage dependent anion channel 1 (VDAC1) and Bax.” SOP/NCNPR Annual Research Day, University of Mississippi, MS, Nov 2012.

J Bae; MA Nael; RJ Doerksen; S Jo “Trimethyl-locked benzoquinone based polymeric nanoparticles for targeted drug delivery.” American Association of Pharmaceutical Scientist (AAPS) Annual Meeting and Exposition, Chicago, IL, Oct 2012.

MA Albadry; KM Elokely; B Wang; JJ Bowling; MF Abdelwahab; MH Hossein; RJ Doerksen; MT Hamann “Computationally assisted assignment of kahalalide Y Configuration using an NMR-constrained conformational search.” 38th Northeast Regional Meeting of the American Chemical Society, Rochester, NY, NERM-145, Sep 2012.

H Liu; RY Patel; RJ Doerksen “Structure of the cannabinoid receptor 1: Homology modeling and enrichment study.” NIH, NIGMS Fourth Biennial National IDeA Symposium of Biomedical Research Excellence (NISBRE), Washington, DC, Jun 25-27, 2012.

J Bae; MA Nael; JM Anderson; RJ Doerksen; H-W Jun; S Jo “Novel redox-sensitive polymeric nanoparticles for targeted delivery of anti-cancer agents.” 5th Annual Mississippi Biophysical Consortium Annual Meeting, Hattiesburg, MS, Jun 21-22, 2012.

J Oh; JJ Bowling; Y Zou; MR Jacob; AG Chittiboyina; RJ Doerksen; TD Leininger MT Hamann “New hydroquinone melissifolanes from Lindera melissifolia (Lauraceae).” 3rd Annual Conference American Council for Medicinally Active Plants (ACMAP), Jonesboro, AR, May 2012.

KM Elokely; RJ Doerksen “Understanding the structure of CDK2.” 39th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Monroe, LA, May 2012.

P Pandey; K Elokely; MB Jekabsons; RJ Doerksen “Prediction of binding modes for the interaction of voltage dependent anion channel 1 (VDAC1) and Bax.” 39th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Monroe, LA, May 2012.

KM Elokely; RJ Doerksen “Protein-ligand docking challenge: Is making the protein flexible worth it?” Symposium on Biomolecular Structure, Dynamics and Function, Memphis, TN, Apr 2012.

P Pandey; K Elokely; MB Jekabsons; RJ Doerksen “Insights into interactions of voltage dependent anion channel 1 (VDAC1) and Bax.” University of Mississippi Graduate Student Council Poster Competition, Oxford, MS, Apr 2012.

G Fu; X Nan; RY Patel; PR Daga; H Liu; KM Elokely; Y Chen; D Wilkins; RJ Doerksen “Multiple-instance learning (MIL): A framework to identify bioactive conformations.” Mississippi NSF EPSCoR Annual Meeting, Oxford, MS, Apr 2012.

J Bae; MA Nael; RJ Doerksen; S Jo “Redox-sensitive polymeric nanoparticles for targeted cancer drug delivery.” Mississippi NSF EPSCoR Annual Meeting, Oxford, MS, Apr 2012.

KM Elokely; G Fu; RJ Doerksen “Comparative selectivity study of GSK-3β vs CDK2 inhibitors.” Mississippi NSF EPSCoR Annual Meeting, Oxford, MS, Apr 2012.

MA Nael; J Bae; S Jo; RJ Doerksen “Modeling of trimethyl-locked quinone based polymers for drug delivery.” Mississippi NSF EPSCoR Annual Meeting, Oxford, MS, Apr 2012.

P Pandey; K Elokely; MB Jekabsons; RJ Doerksen “Insights into interactions of voltage dependent anion channel 1 (VDAC1) and Bax.” Mississippi NSF EPSCoR Annual Meeting, Oxford, MS, Apr 2012.

Y Ding; H Liu; RJ Doerksen; BL Tekwani; IA Khan; LA Walker “Hydroxylation derivatives of some 8-aminoquinoline compounds: Theoretical insights into their toxicity, feasibility, and regioselectivity.” 11th Annual Oxford International Conference on the Science of Botanicals, Oxford, MS, Apr 2012.

G Fu; X Nan; RY Patel; PR Daga; H Liu; KM Elokely; Y Chen; DE Wilkins; RJ Doerksen “Multiple-instance learning (MIL): A framework to identify bioactive conformations.” 243rd American Chemical Society National Meeting & Exposition, San Diego, CA, Mar 2012.

Z Zhao; G Fu; X Nan; S Liu; RJ Doerksen; Y Chen; D Wilkins “Co-training in classifying scientific data.” 9th Annual MidSouth Computational Biology and Bioinformatics Society (MCBIOS) Meeting, Oxford, MS, Feb 2012.

G Fu; H Liu; RJ Doerksen “Substrate binding mode and catalytic mechanism studies on human biliverdin IXα reductase.” 242nd American Chemical Society (ACS) National Meeting & Exposition, Denver, CO, USA, Aug-Sep 2011.

H Liu; RY Patel; DA Kevin; RJ Doerksen “Classification models for cannabinoid receptor-2 antagonists.” 242nd American Chemical Society (ACS) National Meeting & Exposition, Denver, CO, USA, Aug-Sep 2011.

G Fu; H Liu; RJ Doerksen “Substrate binding mode and catalytic mechanism studies on human biliverdin IXα reductase.” 4th Annual Mississippi Biophysical Consortium 2011 Annual Meeting, Oxford, MS, Jun 2011.

KM Elokely; RJ Doerksen “Systematic analysis of cyclin dependent kinase 2 (CDK2).” Mississippi NSF EPSCoR Annual Meeting, Starkville, MS, Apr 2011.

G Fu; S Liu; X Nan; Z Zhao; Y Chen; DE Wilkins; RJ Doerksen “Implementation of machine-learning algorithms for identification and development of novel GSK-3β inhibitors.” Mississippi NSF EPSCoR Annual Meeting, Starkville, MS, Apr 2011.

X Nan; G Fu; Z Zhao; S Liu; RY Patel; H Liu; PR Daga; RJ Doerksen; X Dang; Y Chen; D Wilkins “Leveraging domain information to restructure biological prediction.” Mississippi NSF EPSCoR Annual Meeting, Starkville, MS, Apr 2011.

S Liu; RY Patel; PR Daga; H Liu; G Fu; Y Chen; D Wilkins; RJ Doerksen “Joint rule extraction and feature selection for multi-class biological data.” Mississippi NSF EPSCoR Annual Meeting, Starkville, MS, Apr 2011.

S Liu; Z Huang; N Wang; RJ Doerksen; Y Chen; D Wilkins “Improving glycan classification with TF/IDF weighting scheme.” Mississippi NSF EPSCoR Annual Meeting, Starkville, MS, Apr 2011.

G Fu; S Liu; X Nan; Y Chen; DE Wilkins; RJ Doerksen “Implementation of machine-learning algorithms for identification and development of novel GSK-3β inhibitors.” University of Mississippi Graduate Student Council Poster Symposium & Research Day, Apr 2011. Gang Fu won the award for best Pharmaceutical Sciences presentation.

S Liu; Y Chen; D Wilkins; RJ Doerksen “Joint rule extraction and feature selection for multi-class biological data.” 8th Annual MidSouth Computational Biology and Bioinformatics Society Meeting, College Station, TX, Apr 2011.

S Liu; Z Huang; N Wang; RJ Doerksen; Y Chen; D Wilkins “Improving glycan classification with TF/IDF weighting scheme.” 8th Annual MidSouth Computational Biology and Bioinformatics Society Meeting, College Station, TX, Apr 2011.

DA Kevin; RY Patel; RJ Doerksen “Virtual screening evaluation of the MarinLit natural products database for cannabinoid receptor 2 (CB2) agonist-like features.” 241st ACS National Meeting & Exposition, Anaheim, CA, Division of Computers in Chemistry, Mar 2011.

LDN Craine; RJ Doerksen; G Fu “Evaluation and comparison of 3D-QSAR CoMSIA/CoMFA models for CDK1, CDK5, and GSK-3β inhibition by paullones.” 2010 Annual Biomedical Research Conference for Minority Students (ABRCMS), Charlotte, NC, Nov 2010.

RJ Doerksen; RY Patel; PR Daga “Predictive models of activity and selectivity for CB1 antagonists and CB2 agonists.” 2010 International Cannabinoid Research Society, Lund, Sweden, Jul 2010.

H Liu; LA Walker; NPD Nanayakkara; RJ Doerksen “Computational study on the methemoglobinemia caused by 8-aminoquinoline drugs.” 37th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 2010.

RY Patel; RJ Doerksen “Homology model based enrichment study of CB2 receptor agonists.” 37th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 2010.

G Fu; H Liu, PR Daga; RY Patel; RJ Doerksen “Molecular modeling provides insight into the catalytic mechanism of biliverdin reductase.” Mississippi NSF EPSCoR Annual Meeting, Jackson, MS, Apr 2010.

PR Daga; F Dayan; SO Duke; RM Lee; PJ Tranel; RJ Doerksen “Computational approaches elucidate how a glycine deletion enables plant protoporphyrinogen oxidase to resist herbicides.” Division of Agrochemicals, 238th ACS National Meeting, Washington, DC, Aug 2009.

P Sivaprakasam; PN Tosso; RJ Doerksen “Structure-activity relationship and comparative docking studies for cycloguanil analogs as PfDHFR-TS inhibitors.” American Association of Colleges of Pharmacy, Boston, MA, Jul 2009.

OR Dale; A Eslinger; S Prasanna; AE Wahba; MT Hamann; RJ Doerksen; SJ Cutler; SP Manly “Development of the invitrogen Z’‐Lyte™ kinase assay kit to screen natural products for GSK‐3beta inhibition.” 50th Anniversary Meeting of the American Society of Pharmacognosy, Honolulu, HI, Jun-Jul 2009.

PR Daga; RJ Doerksen “Hepatitis B virus DNA polymerase inhibition: Computational insight into resistance development.” 36th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2009.

R Patel; RJ Doerksen “Affinity and selectivity of indirubin analogs for GSK-3β and CDK5: A molecular dynamics simulation study.” 36th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2009.

G Fu; PR Daga; H Liu; RY Patel; RJ Doerksen “Molecular modeling provides insight to catalytic mechanism of biliverdin reductase.” 36th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2009.

PR Daga; S Odde; MT Hamann; RJ Doerksen “Free energy calculations on the binding of natural latrunculins and semi-synthetic derivatives to G-actin.” Mississippi NSF EPSCoR Annual State Meeting, Starkville, MS, Apr 2009.

RY Patel; RJ Doerksen “Affinity and selectivity of indirubin analogs for GSK-3β and CDK5: A molecular dynamics simulation study.” Mississippi NSF EPSCoR Annual State Meeting, Starkville, MS, Apr 2009.

G Fu; PR Daga; RY Patel; RJ Doerksen “Binding free energy calculations for biliverdin-IXα reductase.” Mississippi NSF EPSCoR Annual State Meeting, Starkville, MS, Apr 2009.

PR Daga; S Odde; MT Hamann; RJ Doerksen “Free energy calculations on the binding of natural latrunculins and semi-synthetic derivatives to G-actin.” 9th Annual Oxford International Conference on the Science of Botanicals, Oxford, MS, Apr 2009.

PR Daga; S Odde; MT Hamann; RJ Doerksen “Free energy calculations on the binding of natural latrunculins and semi-synthetic derivatives to G-actin.” NIH CoBRE CORE-NPN, External Advisory Board Meeting, University of Mississippi, MS, Mar 23-25, 2009.

PR Daga; S Odde; MT Hamann; RJ Doerksen “Molecular dynamics and free energy calculations explain decreased inhibition of G-actin by oxalatrunculin B and semisynthetic analogs of latrunculin B.” 237th ACS National Meeting & Exposition, Salt Lake City, UT, Division of Computers in Chemistry, Mar 2009.

P Sivaprakasam; RJ Doerksen “Discovery of novel leads for antimalarial, antimicrobial and antileishmanial activities using ligand and structure based virtual screening.” American Association of Pharmaceutical Scientists Annual Meeting, Atlanta, GA, Nov 2008.

PR Daga; S Prasanna; J Peng; A Place; MT Hamann; RJ Doerksen “Computational efforts to predict absolute configuration and protein-ligand interactions of marine natural products.” Gordon Research Conference on Oceans & Human Health, Tilton NH, Jun-Jul 2008.

PR Daga; RJ Doerksen “Homology modeling, docking and molecular dynamics simulation of hepatitis B virus DNA polymerase.” 35th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Little Rock, AK, May 2008.

P Sivaprakasam; MT Hamann; RJ Doerksen “Computational binding site analysis of GSK-3β for manzamine A: Docking, molecular dynamics, MM/PBSA binding free energy and alanine scanning studies.” Mississippi NSF EPSCoR Annual State Meeting, Starkville, MS, Apr 2008.

PR Daga; RJ Doerksen “Homology modeling and molecular dynamics simulation of hepatitis B virus DNA polymerase: Validation using molecular docking.” Mississippi NSF EPSCoR Annual State Meeting, Starkville, MS, Apr 2008.

P Sivaprakasam; MT Hamann; RJ Doerksen “Blind docking of manzamines into glycogen synthase kinase-3β.” 7th Annual Oxford International Conference on the Science of Botanicals & American Society of Pharmacognosy 4th Interim Meeting, University, MS, Apr 2008.

AE Wahba; J Peng; P Sivaprakasam; S Odde; RJ Doerksen; MT Hamann “Regio-controlled nitration of manzamine a as intermediates for producing manzamine analogues with better docking scores with GSK-3.” 7th Annual Oxford International Conference on the Science of Botanicals & American Society of Pharmacognosy 4th Interim Meeting, University, MS, Apr 2008.

JJ Bowling; PR Daga; S Odde; SA Ahmed; MK Mesbah; DT Youssef; S. Kudrimoti; SI Khalifa; RJ Doerksen; MT Hamann “Actin-binding comparisons of the marine natural product latrunculin B with natural and semi-synthetic latrunculin B analogs.” 7th Annual Oxford International Conference on the Science of Botanicals & American Society of Pharmacognosy 4th Interim Meeting, University, MS, Apr 2008.

PR Daga; JR Rimoldi; RJ Doerksen “Homology modeling of CYP2B6 and insights into mechanism-based inactivation of phenyl diaziridines.” Sigma Xi Undergraduate/Graduate Student Poster Symposium, University of Mississippi, University, MS, Apr 2008.

P Sivaprakasam; MT Hamann; RJ Doerksen “Computational binding site analysis of GSK-3β for manzamine A: Docking, molecular dynamics, MM/PBSA binding free energy and alanine scanning studies.” Sigma Xi Undergraduate/Graduate Student Poster Symposium, University of Mississippi, University, MS, Apr 2008.

PR Daga; RJ Doerksen “Homology modeling and molecular dynamics simulation of hepatitis B virus DNA polymerase: Validation using molecular docking.” Division of Medicinal Chemistry: Poster Session, 235th American Chemical Society (ACS) National Meeting, New Orleans, LA, Apr 2008.

JJ Bowling; SA Ahmed; PR Daga; S Odde; MK Mesbah; DT Youssef; S. Kudrimoti; SI Khalifa; RJ Doerksen; MT Hamann “Actin-binding studies of new natural product oxalatrunculin B, latrunculin B, and two semi-synthetic analogs of the latrunculin class.” Division of Biological Chemistry: Poster Session, 235th American Chemical Society (ACS) National Meeting, New Orleans, LA, Apr 2008.

S Prasanna; PR Daga; S Clark; PN Tosso; A Xie; S Odde; JR Duan; RJ Doerksen “Computational investigations of protein-ligand interactions.” Mississippi NSF EPSCoR First Annual Legislative Day, Jackson, MS, Mar 2008.

P Sivaprakasam; MT Hamann; RJ Doerksen “Computational binding site analysis of GSK-3β for manzamine A: Docking, molecular dynamics, MM/PBSA binding free energy and alanine scanning studies.” NIH CoBRE CORE-NPN, External Advisory Board Meeting, University of Mississippi, MS, Mar 2008.

J Peng; A Place; W Yoshida; C Anklin; PR Daga; RJ Doerksen; MT Hamann “A structure for a 50 year old toxin from Karlodinium sp. A product of improvements in cryodual NMR techniques.” Marine Natural Products Gordon Conference, Ventura, CA, Feb 2008.

S Prasanna; PR Daga; S Clark; PN Tosso; A Xie; S Odde; JR Duan; RJ Doerksen “Computational investigations of protein-ligand interactions.” 2007 National EPSCoR Meeting, Hawaii, Nov 2007.

PR Daga; S Prasanna; A Xie; G Fu; S Odde; RJ Doerksen “Computational medicinal chemistry using MCSR.” SC07 (Supercomputer Conference), (Poster presented by Mr. Jason Hale of Mississippi Center for Supercomputing Research.) Reno, NV, Nov 2007.

P Sivaprakasam; MT Hamann; RJ Doerksen “Manzamine A interaction with CDK5: Docking, molecular dynamics simulations and binding free energy calculations.” 16th Conference on Current Trends in Computational Chemistry, Jackson, MS, Nov 2007.

PR Daga; JR Rimoldi; RJ Doerksen “Homology modeling of CYP2B6 and insights into mechanism-based inactivation of phenyl diaziridines.” 16th Conference on Current Trends in Computational Chemistry, Jackson, MS, Nov 2007.

P Sivaprakasam; RJ Doerksen “Active site analysis of wild type PfDHFR-TS using docking and molecular dynamics.” Mississippi Center for Supercomputing Research (MCSR) Research Symposium, University, MS, Sep 2007.

P Sivaprakasam; PN Tosso; RJ Doerksen “Computational insights into PfDHFR-TS: Application of 2D, 3D-QSAR and docking studies to cycloguanil derivatives.” 34th Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Monroe, LA, May 2007. P. Sivaprakasam won the Lemke Award for best poster presentation.

P Sivaprakasam; PR Daga; A Xie; RJ Doerksen “Targeting glycogen synthase kinase-3: A promising Alzheimer’s disease target.” NIH CoBRE CORE-NPN, External Advisory Board Meeting, University of Mississippi, MS, Apr 2007.

P Sivaprakasam; PR Daga; A Xie; RJ Doerksen “3D-QSAR and docking studies on 3-anilino-4-phenylmaleimides for glycogen synthase kinase-3 inhibition.” Division of Medicinal Chemistry, 233rd American Chemical Society National Meeting, Chicago, IL, Mar 2007.

S Odde; P Sivaprakasam; RJ Doerksen “Docking and 3D-QSAR analysis of HCV NS5B RNA-dependent RNA polymerase inhibitors based on a common benzothiadiazine scaffold.” Division of Medicinal Chemistry, 233rd American Chemical Society National Meeting, Chicago, IL, Mar 2007.

A Xie; S Odde; P Sivaprakasam; RJ Doerksen “Imidazole-containing farnesyltransferase inhibitors: 3D quantitative structure-activity relationship and molecular docking studies.” Division of Medicinal Chemistry, 233rd American Chemical Society National Meeting, Chicago, IL, Mar 2007.

P Sivaprakasam; A Xie; PN Tosso; RJ Doerksen “Genetic function approximation insights into Plasmodium falciparum dihydrofolate reductase and farnesyltransferase inhibition.” Division of Computers in Chemistry, 233rd American Chemical Society National Meeting, Chicago, IL, Mar 2007.

PR Daga; RJ Doerksen “Is the acidity of the N1 proton in spiroquinazolinones important for PDE7 inhibitory activity?” Sigma Xi Undergraduate/Graduate Student Poster Symposium, University of Mississippi, University, MS, Mar 2007.

SR Clark; A Xie; RJ Doerksen “3D-QSAR analysis of farnesyltransferase inhibition for antimalarial diaminobenzophenones.” 2007 Annual Meeting of the Mississippi Academy of Sciences in Starkville, MS, Feb 2007.

P Sivaprakasam; PR Daga; J Duan; S Odde; A Xie; RJ Doerksen “Innovations through computational science: Computational analysis of enzyme active sites.” Mississippi NSF EPSCoR Annual Meeting, Starkville, MS, Feb 2007.

SR Clark; A Xie; RJ Doerksen “3D-QSAR analysis of farnesyltransferase inhibition for antimalarial diaminobenzophenones.” Annual Biomedical Research Conference for Minority Students, Anaheim, CA, Nov 2006.

PR Daga; RJ Doerksen “Is the acidity of the N1 proton in spiroquinazolinones important for PDE7 inhibitory activity?” 15th Conference on Current Trends in Computational Chemistry, Jackson, MS, Nov 2006.

A Xie; SR Clark; RJ Doerksen “3D quantitative structure-farnesyltransferase inhibition analysis for some diaminobenzophenones.” 15th Conference on Current Trends in Computational Chemistry, Jackson, MS, Nov 2006.

P Sivaprakasam; A Xie; RJ Doerksen “DFT studies on structurally diverse farnesyltransferase inhibitors: Multivariate analysis of correlation between physicochemical properties and antimalarial activity.” 15th Conference on Current Trends in Computational Chemistry, Jackson, MS, Nov 2006.

A Xie; P Sivaprakasam; SR Clark; S Odde; RJ Doerksen “Computational approaches to antimalarial drug targets: Non-thiol farnesyltransferase inhibitors.” Antimalarial Consortium Meeting, Oxford, MS, Oct 2006.

P Sivaprakasam; A Xie; PR Daga; PN Tosso; RJ Doerksen “Computational approaches to antimalarial drug targets: Glycogen synthase kinase-3 and dihydrofolate reductase.” Antimalarial Consortium Meeting, Oxford, MS, Oct 2006.

SR Clark; A Xie; RJ Doerksen “3D-QSAR analysis of inhibitors of farnesyltransferase.” Oral presentation. 2006 Summer Research Institute for Undergraduates Research Symposium, University of Mississippi, University, MS, Jul 2006.

PN Tosso; P Sivaprakasam; RJ Doerksen “2D and 3D-QSAR analysis of Plasmodium falciparum dihydrofolate reductase inhibitors.” Oral presentation. 2006 Summer Research Institute for Undergraduates Research Symposium, University of Mississippi, University, MS, Jul 2006.

P Sivaprakasam; PR Daga; A Xie; RJ Doerksen “Physico-chemical and structural requirements among 3-anilino-4-arylmaleimides for GSK-3 inhibitory activity enhancement through 2D and 3D quantitative structure activity relationships (QSARs).” 2006 Sigma Xi Student Research Symposium Poster Competition, University of Mississippi, University, MS, Apr 2006.

AH Xie; P Sivaprakasam; RJ Doerksen “CoMFA studies of antimalarial compounds based on 2, 5-diaminobenzophenone scaffold.” 14th Conference on Current Trends in Computational Chemistry, Jackson, MS, Nov 2005.

P Sivaprakasam; PR Daga; AH Xie; RJ Doerksen “Probing the physico-chemical and structural requirements among 3-anilino-4-arylmaleimides for GSK-3α inhibitory activity enhancement through 2D and 3D QSAR investigations.” 14th Conference on Current Trends in Computational Chemistry, Jackson, MS, Nov 2005.

RJ Doerksen “Computational approach to the role of hydrogen bonds in controlling the conformation of antimicrobial oligomers.” Division of Physical Chemistry: Poster Session and Sci-Mix Poster Session, 229th American Chemical Society National Meeting, San Diego, CA, Mar 2005.

RJ Doerksen; B Chen; D Liu; WF DeGrado; ML Klein “Conformational analysis of the ring-N torsion of de novo antimicrobial arylamide polymers.” 14th Biennial Philadelphia Organic Chemists Club’ Day, Philadelphia, PA, May 2003.

D Liu; B Chen; RJ Doerksen; ML Klein; WF DeGrado “De novo design and synthesis of nonhemolytic biomimetic antimicrobial polymers.” Division of Medicinal Chemistry: Poster Session, 225th American Chemical Society (ACS) National Meeting, New Orleans, LA, Mar 2003.

RJ Doerksen; ML Klein “Accurate torsions and conformations around amide bonds.” 14th Canadian Symposium on Theoretical Chemistry, Ottawa, ON, Canada, Aug 2001.

RJ Doerksen; RI Kaiser; YT Lee; M Head‑Gordon “Theoretical studies on the crossed beam reaction of C(3Pj) with acetylene.” 16th Annual Symposium on Chemical Physics, University of Waterloo, Waterloo, ON, Canada, Nov 2000.

RJ Doerksen; M Head‑Gordon; RI Kaiser; YT Lee “Trajectories on the potential energy surface of C(3Pj) reacting with acetylene.” Division of Physical Chemistry, 219th ACS National Meeting, San Francisco, CA, Mar 2000.

RJ Doerksen; M Head‑Gordon; RI Kaiser; YT Lee “Theoretical insight into the reaction of C(3Pj) with acetylene: transition state structures of triplet C3H2, effects of deuteration, and dynamics of the reaction.” Pitzer Memorial Symposium on Theoretical Chemistry, Berkeley, CA, Jan 2000.

RJ Doerksen; AJ Thakkar “Novel heteroaromatic boron-nitrogen monocycles: geometries and stabilities.” Division of Physical Chemistry, 216th ACS National Meeting, Boston, MA, Aug 1998.

RJ Doerksen; AJ Thakkar “Electron-correlated polarizabilities of 87 five- and six-membered-ring azaboracycles.” 13th Canadian Symposium on Theoretical Chemistry, Vancouver, BC, Canada, Aug 1998.

RJ Doerksen; AJ Thakkar “Additive models of polarizability for heteroaromatic ring molecules.” 36th Sanibel Symposium, St. Augustine, FL, Feb 1996.

RJ Doerksen; N El-Bakali Kassimi; AJ Thakkar “Ab initio computations and additive models for the polarizabilities of aromatic five-membered rings: azoles.” 12th Canadian Symposium on Theoretical Chemistry, Fredericton, NB, Canada, Aug 1995.

N El-Bakali Kassimi; RJ Doerksen; AJ Thakkar “Oxazoles: ab initio structures, polarizabilities, and additive models.” 12th Canadian Symposium on Theoretical Chemistry, Fredericton, NB, Canada, Aug 1995.

RJ Doerksen; AJ Thakkar “Uncoupled Hartree-Fock calculations of polarizabilities of heteroaromatic molecules: azines and azoles.” Chemcon 94, Fredericton, NB, Canada, Jul 1994.