MDiGest: A Python package for describing allostery from molecular dynamics simulations.

ABSTRACT: Many biological processes are regulated by allosteric mechanisms that communicate with distant sites in the protein responsible for functionality. The binding of a small molecule at an allosteric site typically induces conformational changes that propagate through the protein along allosteric pathways regulating enzymatic activity. Elucidating those communication pathways from allosteric sites to orthosteric sites is, therefore, essential to gain insights into biochemical processes. Targeting the allosteric pathways by mutagenesis can allow the engineering of proteins with desired functions. Furthermore, binding small molecule modulators along the allosteric pathways is a viable approach to target reactions using allosteric inhibitors/activators with temporal and spatial selectivity. Metho

SUBMITTER: Maschietto F 

PROVIDER: S-EPMC10769569 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature