期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 9, 页码 3969-3972出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.5b00444
关键词
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资金
- Blue Waters sustained-petascale computing project [NSF OCI 07-25070, PRAC OCI-1440031]
- NIH [R01-GM098102]
- Office of Advanced Cyberinfrastructure (OAC)
- Direct For Computer & Info Scie & Enginr [1440031] Funding Source: National Science Foundation
We compare the performance of two different RNA force fields in four water models in simulating the conformational ensembles r(GACC) and r(CCCC). With the increased sampling facilitated by multidimensional replica exchange molecular dynamics (M-REMD), populations are compared to NMR data to evaluate force field reliability. The combination of AMBER ff12 with vdW(bb) modifications and the OPC water model produces results in quantitative agreement with the NMR ensemble that have eluded us to date.
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