화학공학소재연구정보센터
Chemical Physics Letters, Vol.630, 68-75, 2015
Efficient conformational sampling of proteins based on a multi-dimensional TaBoo SeArch algorithm: An application to folding of chignolin in explicit solvent
Sampling of biologically important rare events are indispensable for understanding biological functions. As a rare event search method, we have developed TaBoo SeArch algorithm (TBSA), in which states of biomolecules with low frequency are intensively resampled via short-time molecular dynamics simulations with reference to an inverse histogram projected on a reaction coordinate as a weight in random searches. The one-dimensional inverse histogram is extended herein to a multi-dimensional form as a function of appropriate reaction coordinates. Due to the extension with a restriction on sampled spaces, the protein-folding processes of a chignolin in explicit solvent environment are more efficiently reproduced. (C) 2015 Elsevier B.V. All rights reserved.