Molecular dynamics simulation of protein folding with supersecondary structure constraints.
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.
Sun
Z R
ZR
Department of Biological Sciences and Biotechnology, Tsinghua University, Beijing, China.
Cui
Y
Y
Ling
L J
LJ
Guo
Q
Q
Chen
R S
RS
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*