Constructing effective energy functions for protein structure prediction through broadening attraction-basin and reverse Monte Carlo sampling.

ABSTRACT:

Background

The ab initio approaches to protein structure prediction usually employ the Monte Carlo technique to search the structural conformation that has the lowest energy. However, the widely-used energy functions are usually ineffective for conformation search. How to construct an effective energy function remains a challenging task.

Results

Here, we present a framework to construct effective energy functions for protein structure prediction. Unlike existing energy functions only requiring the native structure to be the lowest one, we attempt to maximize the attraction-basin where the native structure lies in the energy landscape. The underlying rationale is that each energy function determines a specific energy landscape together with a native attraction-basin, and the

SUBMITTER: Wang C 

PROVIDER: S-EPMC6439974 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature