title: Computational study of the Trp-cage miniprotein based on the ECEPP/3 force field.
abstract: Using a newly developed Monte Carlo global optimization method called basin paving, we have performed an ab initio computation for the structure of Trp-cage based on the ECEPP/3 force field in vacuo. The lowest energy minimum has been located. Its corresponding configuration is comparable to the native structure of Trp-cage (PDB code 1L2Y) with a backbone root mean square deviation of 2.24 A.
authors.affiliation: Department of Physics & Astronomy, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1. lzhan@sciborg.uwaterloo.ca
authors.forename: Lixin
authors.initials: L
authors.lastname: Zhan
authors.forename: Jeff Z Y
authors.initials: JZ
authors.lastname: Chen
authors.forename: Wing-Ki
authors.initials: WK
authors.lastname: Liu
mesh_terms: D000465:Algorithms; D000595:Amino Acid Sequence; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009010:Monte Carlo Method; D019906:Nuclear Magnetic Resonance, Biomolecular; D010455:Peptides / Q000138:chemical synthesis / Q000737:chemistry*; D011487:Protein Conformation; D017510:Protein Folding; D013696:Temperature; D013816:Thermodynamics
chemical_list: D010455:Peptides; C508725:Trp-cage peptide