Analysis of Molecular Dynamics Simulations of Protein Folding.

Abstract

Unbiased molecular dynamics simulations of proteins can now capture spontaneous folding events. This provides a wealth of data reflecting information on folding mechanism, but raises the challenge of interpreting it in a meaningful way. Here, I describe how such simulations can be used to identify reactive states and reaction coordinates for describing folding, and how folding dynamics can be captured by projection onto those coordinates. Methods are described for quantifying the interactions important for defining the folding mechanism, and for comparison of simulations with experimental mechanistic probes, such as ϕ-values.