title: Molecular dynamics simulation of protein folding with supersecondary structure constraints.
abstract: We integrate molecular dynamics simulation methods with a newly developed supersecondary structure prediction method and compute the structure of a protein molecule, crambin. The computed structure is similar to the crystal structure with an rms error of 3.94 A.
authors.affiliation: Department of Biological Sciences and Biotechnology, Tsinghua University, Beijing, China.
authors.forename: Z R
authors.initials: ZR
authors.lastname: Sun
authors.forename: Y
authors.initials: Y
authors.lastname: Cui
authors.forename: L J
authors.initials: LJ
authors.lastname: Ling
authors.forename: Q
authors.initials: Q
authors.lastname: Guo
authors.forename: R S
authors.initials: RS
authors.lastname: Chen
mesh_terms: D000595:Amino Acid Sequence; D003198:Computer Simulation; D008958:Models, Molecular; D008969:Molecular Sequence Data; D016571:Neural Networks, Computer; D010940:Plant Proteins / Q000737:chemistry; D011487:Protein Conformation; D017510:Protein Folding; D017433:Protein Structure, Secondary; D011506:Proteins / Q000737:chemistry*