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 α, α/β, and β 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.