title: SPINFAST: using structure alignment profiles to enhance the accuracy and assess the reliability of protein side-chain modeling.
abstract: We present a novel, knowledge-based method for the side-chain addition step in protein structure modeling. The foundation of the method is a conditional probability equation, which specifies the probability that a side-chain will occupy a specific rotamer state, given a set of evidence about the rotamer states adopted by the side-chains at aligned positions in structurally homologous crystal structures. We demonstrate that our method increases the accuracy of homology model side-chain addition when compared with the widely employed practice of preserving the side-chain conformation from the homology template to the target at conserved residue positions. Furthermore, we demonstrate that our method accurately estimates the probability that the correct rotamer state has been selected. This interesting result implies that our method can be used to understand the reliability of each and every side-chain in a protein homology model.
authors.affiliation: Computer Science Department, University of Northern Iowa, Cedar Falls, Iowa 50614, USA. poleksic@cs.uni.edu
authors.forename: Aleksandar
authors.initials: A
authors.lastname: Poleksic
authors.forename: Joseph F
authors.initials: JF
authors.lastname: Danzer
authors.forename: Brian A
authors.initials: BA
authors.lastname: Palmer
authors.forename: Barry D
authors.initials: BD
authors.lastname: Olafson
authors.forename: Derek A
authors.initials: DA
authors.lastname: Debe
mesh_terms: D000595:Amino Acid Sequence; D003198:Computer Simulation; D030562:Databases, Protein; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D016415:Sequence Alignment / Q000379:methods*; D017386:Sequence Homology, Amino Acid; D040681:Structural Homology, Protein
chemical_list: D011506:Proteins