Statistical mechanics and molecular dynamics in evaluating thermodynamic properties of biomolecular recognition.

ABSTRACT: Molecular recognition plays a central role in biochemical processes. Although well studied, understanding the mechanisms of recognition is inherently difficult due to the range of potential interactions, the molecular rearrangement associated with binding, and the time and length scales involved. Computational methods have the potential for not only complementing experiments that have been performed, but also in guiding future ones through their predictive abilities. In this review, we discuss how molecular dynamics (MD) simulations may be used in advancing our understanding of the thermodynamics that drive biomolecular recognition. We begin with a brief review of the statistical mechanics that form a basis for these methods. This is followed by a description of some of the most commonly u

SUBMITTER: Wereszczynski J 

PROVIDER: S-EPMC3291752 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature