Finite temperature string method with umbrella sampling using path collective variables: application to secondary structure change in a protein

Abstract

unfolding of the terminal residues, giving rise to a β-turn unfolded intermediate to eventually form the β-hairpin. Our proposed algorithm uses umbrella sampling simulations to simulate images along the string and the weighted histogram analysis to compute the free energy along the computed transition path. This work demonstrates that the string method in combination with path collective variables can be exploited to study complex protein conformational changes such as a complete change in the secondary structure.

Topics & Concepts