Backbone dependency further improves side chain prediction efficiency in the Energy-based Conformer Library (bEBL).

ABSTRACT: Side chain optimization is an integral component of many protein modeling applications. In these applications, the conformational freedom of the side chains is often explored using libraries of discrete, frequently occurring conformations. Because side chain optimization can pose a computationally intensive combinatorial problem, the nature of these conformer libraries is important for ensuring efficiency and accuracy in side chain prediction. We have previously developed an innovative method to create a conformer library with enhanced performance. The Energy-based Library (EBL) was obtained by analyzing the energetic interactions between conformers and a large number of natural protein environments from crystal structures. This process guided the selection of conformers with the highest p

SUBMITTER: Subramaniam S 

PROVIDER: S-EPMC4206580 | biostudies-literature | 2014 Nov

REPOSITORIES: biostudies-literature