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Computer-Aided Drug Design Modeling & Simulation Lab

Modeling & Simulation Lab


Membrane-facilitated ligand access and binding to

G Protein-coupled receptors (GPCRs)

The major research focus of the lab is to investigate the role of cell membrane (lipid bilayer) in molecular recognition processes (ligand access and binding) of membrane-associated proteins such as GPCRs and ion channels.  The ongoing research projects are supported by the following grants from the National Institutes of Health.

Active Grants

NIH/NIGMS – R15 GM131293-01 (9/20/2018 – 08/31/2021)
Specifics of “Non-Specific Membrane Interactions” of Drugs: An Integrated Approach for Understanding Structure-Membrane Interaction Relationships.
Role: PI

NIH/NINDS – R41 NS107099-01 (09/01/2018 – 08/31/2019)
In Silico Identification of Novel GHB Receptor Ligands for SSADH Deficiency, a Disorder of GABA Metabolism.
Role: PI, in collaboration with Speragen Inc.

NIH/NIAID – R01 AI083387-07A1 (08/01/2018 – 07/31/2022)
Molecular and cellular mechanism regulating innate immunity and inflammation during pattern recognition receptor activation and respiratory virus infection.
Role: Co-I, in collaboration with Dr. Santanu Bose (PI)


Ila Srivastava, Senthil Natesan, Justin Chen, Christopher Szlenk, and Jeevan GC (from left to right)