Molecular dynamics: a powerful tool for studying the medicinal chemistry of ion channel modulators.

ABSTRACT: Molecular dynamics (MD) simulations allow researchers to investigate the behavior of desired biological targets at ever-decreasing costs with ever-increasing precision. Among the biological macromolecules, ion channels are remarkable transmembrane proteins, capable of performing special biological processes and revealing a complex regulatory matrix, including modulation by small molecules, either endogenous or exogenous. Recently, given the developments in ion channel structure determination and accessibility of bio-computational techniques, MD and related tools are becoming increasingly popular in the intense research area regarding ligand-channel interactions. This review synthesizes and presents the most important fields of MD involvement in investigating channel-molecule interactions,

SUBMITTER: Sterbuleac D 

PROVIDER: S-EPMC8459385 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature