Collective variable discovery in the age of machine learning: reality, hype and everything in between.

ABSTRACT: Understanding the kinetics and thermodynamics profile of biomolecules is necessary to understand their functional roles which has a major impact in mechanism driven drug discovery. Molecular dynamics simulation has been routinely used to understand conformational dynamics and molecular recognition in biomolecules. Statistical analysis of high-dimensional spatiotemporal data generated from molecular dynamics simulation requires identification of a few low-dimensional variables which can describe the essential dynamics of a system without significant loss of information. In physical chemistry, these low-dimensional variables are often called collective variables. Collective variables are used to generate reduced representations of free energy surfaces and calculate transition probabilities b

SUBMITTER: Bhakat S 

PROVIDER: S-EPMC9437778 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature