期刊
NUCLEIC ACIDS RESEARCH
卷 38, 期 -, 页码 W657-W661出版社
OXFORD UNIV PRESS
DOI: 10.1093/nar/gkq498
关键词
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资金
- Center for Theoretical Biological Physics, National Science Foundation [PHY-0822283, NSF-MCB-0543906]
- LANL LDRD
- National Institutes of Health [R01-GM072686]
- National Institutes of Health at University of California at San Diego [T32GM08326]
- LANL
- Center for Theoretical Biological Physics at UCSD
Molecular dynamics simulations with coarse-grained and/or simplified Hamiltonians are an effective means of capturing the functionally important long-time and large-length scale motions of proteins and RNAs. Structure-based Hamiltonians, simplified models developed from the energy landscape theory of protein folding, have become a standard tool for investigating biomolecular dynamics. SMOG@ctbp is an effort to simplify the use of structure-based models. The purpose of the web server is two fold. First, the web tool simplifies the process of implementing a well-characterized structure-based model on a state-of-the-art, open source, molecular dynamics package, GROMACS. Second, the tutorial-like format helps speed the learning curve of those unfamiliar with molecular dynamics. A web tool user is able to upload any multi-chain biomolecular system consisting of standard RNA, DNA and amino acids in PDB format and receive as output all files necessary to implement the model in GROMACS. Both C(alpha) and all-atom versions of the model are available. SMOG@ctbp resides at http://smog.ucsd.edu.
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