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From The Mind Come Drugs of the Future
Pharmaceutical Predicting RNA structures via a simple van der Waals correction to an all-atom force field
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관리자 2024-01-26 15:19
Publication: Journal of chemical theory and computation
Date of Publication: February 14, 2017
Authors: Changwon Yang, Manho Lim, Eunae Kim, Youngshang Pak
DOI: doi.org/10.1021/acs.jctc.6b00808
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.
Date of Publication: February 14, 2017
Authors: Changwon Yang, Manho Lim, Eunae Kim, Youngshang Pak
DOI: doi.org/10.1021/acs.jctc.6b00808
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.