An overview of recent molecular dynamics applications as medicinal chemistry tools for the undruggable site challenge.

ABSTRACT: Molecular dynamics (MD) has become increasingly popular due to the development of hardware and software solutions and the improvement in algorithms, which allowed researchers to scale up calculations in order to speed them up. MD simulations are usually used to address protein folding issues or protein-ligand complex stability through energy profile analysis over time. In recent years, the development of new tools able to deeply explore a potential energy surface (PES) has allowed researchers to focus on the dynamic nature of the binding recognition process and binding-induced protein conformational changes. Moreover, modern approaches have been demonstrated to be effective and reliable in calculating some kinetic and thermodynamic parameters behind the host-guest recognition process. Star

SUBMITTER: Perricone U 

PROVIDER: S-EPMC6072422 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature