Advances in Molecular Dynamics Simulations and Enhanced Sampling Methods for the Study of Protein Systems.

ABSTRACT: Molecular dynamics (MD) simulation is a rigorous theoretical tool that when used efficiently could provide reliable answers to questions pertaining to the structure-function relationship of proteins. Data collated from protein dynamics can be translated into useful statistics that can be exploited to sieve thermodynamics and kinetics crucial for the elucidation of mechanisms responsible for the modulation of biological processes such as protein-ligand binding and protein-protein association. Continuous modernization of simulation tools enables accurate prediction and characterization of the aforementioned mechanisms and these qualities are highly beneficial for the expedition of drug development when effectively applied to structure-based drug design (SBDD). In this review, current all-ato

SUBMITTER: Lazim R 

PROVIDER: S-EPMC7504087 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature