title: ITScorePro: an efficient scoring program for evaluating the energy scores of protein structures for structure prediction.
abstract: One important component in protein structure prediction is to evaluate the free energy of a given conformation. Given the enormous number of possible conformations for a sequence, it is extremely challenging to quickly and accurately score the energies of these conformations and predict a reasonable structure within a practical computational time. Here, we describe an efficient program for energy evaluation, referred to as ITScorePro (Copyright © 2012). The energy scoring function in the ITScorePro program is based on the distance-dependent, pairwise atomic potentials for protein structure prediction that we recently derived by using statistical mechanics principles (Huang and Zou, Proteins 79:2648-2661, 2011). ITScorePro is a stand-alone program and can also be easily implemented in other software suites for protein structure prediction.
authors.affiliation: Department of Physics and Astronomy, Dalton Cardiovascular Research Center, Informatics Institute, University of Missouri, Columbia, MO, USA.
authors.forename: Sheng-You
authors.initials: SY
authors.lastname: Huang
authors.forename: Xiaoqin
authors.initials: X
authors.lastname: Zou
mesh_terms: D019295:Computational Biology / Q000379:methods; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D012984:Software; D064878:Web Browser
chemical_list: D011506:Proteins