Adaptive simulations, towards interactive protein-ligand modeling.

ABSTRACT: Modeling the dynamic nature of protein-ligand binding with atomistic simulations is one of the main challenges in computational biophysics, with important implications in the drug design process. Although in the past few years hardware and software advances have significantly revamped the use of molecular simulations, we still lack a fast and accurate ab initio description of the binding mechanism in complex systems, available only for up-to-date techniques and requiring several hours or days of heavy computation. Such delay is one of the main limiting factors for a larger penetration of protein dynamics modeling in the pharmaceutical industry. Here we present a game-changing technology, opening up the way for fast reliable simulations of protein dynamics by combining an adaptive reinforce

SUBMITTER: Lecina D 

PROVIDER: S-EPMC5559483 | biostudies-literature | 2017 Aug

REPOSITORIES: biostudies-literature