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Organic, medicinal, and computational chemistry including simulations of organic and enzymatic reactions, computer-aided drug design, and synthesis and development of therapeutic agents targeting infectious, inflammatory, and hyperproliferative diseases.
Computer-Aided Drug Discovery. Our approach features focused synthetic organic chemistry driven by state-of-the-art molecular design. The computations center on modeling protein-inhibitor complexes including docking for virtual X-ray crystal structure of a tautomerase inhibitor bound to macrophage migration inhibitory factor (MIF).high-throughput screening, growing of combinatorial libraries inside binding sites with BOMB, and lead-optimization guided by Monte Carlo free-energy simulations. Synthesis and optimization of the most promising leads are performed in our laboratory; biological testing and crystallography are pursued either in our laboratory or with collaborators. The approach has allowed efficient discovery of extraordinarily potent anti-HIV, anti-inflammatory, and anti-cancer agents. Current protein targets include HIV-1 reverse transcriptase, CXCR4, MIF, parasitic TS-DHFRs, and JAK2 kinase.
Modeling Organic Chemistry and Biochemistry in Solution. The group has pioneered computational studies of chemistry in solution, helping enable the widespread activities today in modeling orTransition state for an SN2 reaction in TIP4P water.ganic and biomolecular systems. This includes development and application of the OPLS force fields and TIPnP water models, free-energy methods for organic reactions and host-guest binding, improved semiempirical MO methods, protein dynamics in water, and mixed quantum and molecular mechanics (QM/MM) simulations for organic and enzymatic reactions. Emphasis has been placed on elucidation of reaction mechanisms, transition states in solution, and the origin of medium effects on reaction rates. Multiple activities continue in developing improved methodology and force fields.
Organic, medicinal, and computational chemistry including simulations of organic and enzymatic reactions, computer-aided drug design, and synthesis and development of therapeutic agents targeting infectious, inflammatory, and hyperproliferative diseases.
Computer-Aided Drug Discovery. Our approach features focused synthetic organic chemistry driven by state-of-the-art molecular design. The computations center on modeling protein-inhibitor complexes including docking for virtual X-ray crystal structure of a tautomerase inhibitor bound to macrophage migration inhibitory factor (MIF).high-throughput screening, growing of combinatorial libraries inside binding sites with BOMB, and lead-optimization guided by Monte Carlo free-energy simulations. Synthesis and optimization of the most promising leads are performed in our laboratory; biological testing and crystallography are pursued either in our laboratory or with collaborators. The approach has allowed efficient discovery of extraordinarily potent anti-HIV, anti-inflammatory, and anti-cancer agents. Current protein targets include HIV-1 reverse transcriptase, CXCR4, MIF, parasitic TS-DHFRs, and JAK2 kinase.
Modeling Organic Chemistry and Biochemistry in Solution. The group has pioneered computational studies of chemistry in solution, helping enable the widespread activities today in modeling orTransition state for an SN2 reaction in TIP4P water.ganic and biomolecular systems. This includes development and application of the OPLS force fields and TIPnP water models, free-energy methods for organic reactions and host-guest binding, improved semiempirical MO methods, protein dynamics in water, and mixed quantum and molecular mechanics (QM/MM) simulations for organic and enzymatic reactions. Emphasis has been placed on elucidation of reaction mechanisms, transition states in solution, and the origin of medium effects on reaction rates. Multiple activities continue in developing improved methodology and force fields.
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Eric Sparkes,Callan J Maloney,Jack W Markham, Chianna Dane,Rochelle Boyd, Jayson Gilchrist,Michael Moir, Rebecca Gordon,Jia Lin Luo, Edward Pike, Katelyn A Walker,Michael Kassiou,
ACS chemical neuroscienceno. 11 (2024): 2160-2181
JOURNAL OF CHEMICAL INFORMATION AND MODELINGno. 23 (2023): 7338-7349
Journal of medicinal chemistryno. 16 (2023): 10959-10990
Christine R. Fisher,Felix Mba Medie,Rebeccah J. Luu,Robert B. Gaibler,Thomas J. Mulhern, Caitlin R. Miller, Chelsea J. Zhang,Logan D. Rubio,Elizabeth E. Marr,Vidhya Vijayakumar, Elizabeth P. Gabriel,Landys Lopez Quezada,
Cellsno. 22 (2023): 2639-2639
Bioorganic & medicinal chemistry letters (2023): 129216-129216
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2023): 115894-115894
JOURNAL OF CHEMICAL INFORMATION AND MODELINGno. 22 (2023): 7210-7218
PROTEIN SCIENCEno. 12 (2023): e4814-e4814
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