Molecular dynamics simulation of protein folding with supersecondary structure constraints

Z R Sun; Y Cui; L J Ling; Q Guo; R S Chen

doi:10.1023/a:1020722117182

Molecular dynamics simulation of protein folding with supersecondary structure constraints

J Protein Chem. 1998 Nov;17(8):765-9. doi: 10.1023/a:1020722117182.

Authors

Z R Sun¹, Y Cui, L J Ling, Q Guo, R S Chen

Affiliation

¹ Department of Biological Sciences and Biotechnology, Tsinghua University, Beijing, China.

PMID: 9988523
DOI: 10.1023/a:1020722117182

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.

MeSH terms

Amino Acid Sequence
Computer Simulation
Models, Molecular*
Molecular Sequence Data
Neural Networks, Computer
Plant Proteins / chemistry
Protein Conformation
Protein Folding*
Protein Structure, Secondary
Proteins / chemistry*

Substances

Plant Proteins
Proteins
crambin protein, Crambe abyssinica