Computational screening of the effects of mutations on protein-protein off-rates and dissociation mechanisms by τRAMD.

ABSTRACT: The dissociation rate, or its reciprocal, the residence time (τ), is a crucial parameter for understanding the duration and biological impact of biomolecular interactions. Accurate prediction of τ is essential for understanding protein-protein interactions (PPIs) and identifying potential drug targets or modulators for tackling diseases. Conventional molecular dynamics simulation techniques are inherently constrained by their limited timescales, making it challenging to estimate residence times, which typically range from minutes to hours. Building upon its successful application in protein-small molecule systems, τ-Random Acceleration Molecular Dynamics (τRAMD) is here investigated for estimating dissociation rates of protein-protein complexes. τRAMD enables the observation of unbinding e

SUBMITTER: D'Arrigo G 

PROVIDER: S-EPMC11408511 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature