期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 13, 期 2, 页码 395-399出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00808
关键词
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资金
- National Research Foundation [NRF-2013R1A1A2059437, NRF-2014R1A4A1001690]
- Korea Institute of Science and Technology Information (KISTI) [KSC-2015-C3-046]
We proposed a simple van der Waals backbone correction (O2' and OP) to the AMBER ff12 force field in conjunction with the OPC water via an unequal Lorentz-Berthelot combination rule. As tested on four different tetranuceotides such as r(GACC), r(CCCC), r(AAAA), and r(CAAU), this new force field correctly captured each native fold as the largest population. For a RNA tetraloop (UUCG) tested, the stability of its native fold is substantially improved.
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