Team ePMV

The Center for Computational Structural Biology (CCSB) currently comprises four highly synergistic and independently funded research laboratories focusing on a variety of aspect of modelling and simulating structural biology ranging from biomolecular visualization, computation and design, spanning from atomic structure and interactions to the mesoscale structure of living cells. It was created in 2018 as a successor of the Molecular Graphics Laboratory (MGL), founded by Arthur Olson in 1981. Over the years we have developed several freely-available software tools including AutoDock, Python Molecular Viewer, and CellPACK. Current applications include the design and virtual screening of covalent inhibitors of HIV-1 proteins, docking and binding energy prediction of small molecules and peptides to flexible biomolecular targets, and modeling of subcellular structures such as bacterial nucleoids and secretory vesicles.

Publication Types

• Research Support, N.I.H., Extramural

• Research Support, U.S. Gov't, Non-P.H.S.

Grant Support

• P41 RR08605/RR/NCRR NIH HHS/United States

This research was supported in part by an NSF Predoctoral Fellowship (NSF 07576) to G.T.J., and NIH Grant P41 RR08605 to A.J.O. and M.F.S.