Water Networks in Complexes between Proteins and FDA-Approved Drugs.

ABSTRACT: Water molecules at protein-ligand interfaces are often of significant pharmaceutical interest, owing in part to the entropy which can be released upon the displacement of an ordered water by a therapeutic compound. Protein structures may not, however, completely resolve all critical bound water molecules, or there may be no experimental data available. As such, predicting the location of water molecules in the absence of a crystal structure is important in the context of rational drug design. Grand canonical Monte Carlo (GCMC) is a computational technique that is gaining popularity for the simulation of buried water sites. In this work, we assess the ability of GCMC to accurately predict water binding locations, using a dataset that we have curated, containing 108 unique structures of comp

SUBMITTER: Samways ML 

PROVIDER: S-EPMC9832485 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature