Integrating multiple scoring functions to improve protein loop structure conformation space sampling

Abstract

In this article, we present a new protein structure modeling approach based on multi-scoring functions sampling. The rationale is to integrate multiple carefully-selected physics-or knowledge-based scoring functions to tolerate insensitivity and inaccuracy existing in an individual scoring function so as to improve protein structure modeling accuracy. We apply the multi-scoring function sampling approach to protein loop backbone structure modeling. Our computational results show that sampling the scoring function space of a physics-based soft-sphere potential function and a knowledge-based scoring function based on pairwise atoms distance has led to resolution improvement in the predicted decoy populations in a set of 12-residue benchmark loop targets.