Skip to main content
Journal cover image

A gradient-directed Monte Carlo approach for protein design.

Publication ,  Journal Article
Hu, X; Hu, H; Beratan, DN; Yang, W
Published in: Journal of computational chemistry
August 2010

We develop a new global optimization strategy, gradient-directed Monte Carlo (GDMC) sampling, to optimize protein sequence for a target structure using RosettaDesign. GDMC significantly improves the sampling of sequence space, compared to the classical Monte Carlo search protocol, for a fixed backbone conformation as well as for the simultaneous optimization of sequence and structure. As such, GDMC sampling enhances the efficiency of protein design.

Duke Scholars

Published In

Journal of computational chemistry

DOI

EISSN

1096-987X

ISSN

0192-8651

Publication Date

August 2010

Volume

31

Issue

11

Start / End Page

2164 / 2168

Related Subject Headings

  • Thermodynamics
  • Proteins
  • Protein Folding
  • Protein Conformation
  • Monte Carlo Method
  • Drug Design
  • Computational Biology
  • Chemical Physics
  • Amino Acids
  • 3407 Theoretical and computational chemistry
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Hu, X., Hu, H., Beratan, D. N., & Yang, W. (2010). A gradient-directed Monte Carlo approach for protein design. Journal of Computational Chemistry, 31(11), 2164–2168. https://doi.org/10.1002/jcc.21506
Hu, Xiangqian, Hao Hu, David N. Beratan, and Weitao Yang. “A gradient-directed Monte Carlo approach for protein design.Journal of Computational Chemistry 31, no. 11 (August 2010): 2164–68. https://doi.org/10.1002/jcc.21506.
Hu X, Hu H, Beratan DN, Yang W. A gradient-directed Monte Carlo approach for protein design. Journal of computational chemistry. 2010 Aug;31(11):2164–8.
Hu, Xiangqian, et al. “A gradient-directed Monte Carlo approach for protein design.Journal of Computational Chemistry, vol. 31, no. 11, Aug. 2010, pp. 2164–68. Epmc, doi:10.1002/jcc.21506.
Hu X, Hu H, Beratan DN, Yang W. A gradient-directed Monte Carlo approach for protein design. Journal of computational chemistry. 2010 Aug;31(11):2164–2168.
Journal cover image

Published In

Journal of computational chemistry

DOI

EISSN

1096-987X

ISSN

0192-8651

Publication Date

August 2010

Volume

31

Issue

11

Start / End Page

2164 / 2168

Related Subject Headings

  • Thermodynamics
  • Proteins
  • Protein Folding
  • Protein Conformation
  • Monte Carlo Method
  • Drug Design
  • Computational Biology
  • Chemical Physics
  • Amino Acids
  • 3407 Theoretical and computational chemistry