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.
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