Protein Docking Using a Single Representation for Protein Surface, Electrostatics, and Local Dynamics.

ABSTRACT: Predicting the assembly of multiple proteins into specific complexes is critical to understanding their biological function in an organism and thus the design of drugs to address their malfunction. Proteins are flexible molecules, which inherently pose a problem to any protein docking computational method, where even a simple rearrangement of the side chain and backbone atoms at the interface of binding partners complicates the successful determination of the correct docked pose. Herein, we present a means of representing protein surface, electrostatics, and local dynamics within a single volumetric descriptor. We show that our representations can be physically related to the surface-accessible solvent area and mass of the protein. We then demonstrate that the application of this represent

SUBMITTER: Rudden LSP 

PROVIDER: S-EPMC7007192 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature