화학공학소재연구정보센터
Chemical Physics Letters, Vol.402, No.1-3, 102-106, 2005
A coarse-grained Langevin molecular dynamics approach to protein structure reproduction
A new multi-body energy function is constructed to reproduce protein structure from sequence. As a benchmark test of the method, low energy structures of alpha, alpha/beta, and beta proteins are searched with the Langevin molecular dynamics calculation. Similarities among thus generated structures and the native ones showed that the present approach is a step forward in constructing the method which has the physical analogy for the folding process. (C) 2004 Elsevier B.V. All rights reserved.