Predicting RNA Structures via a Simple van der Waals Correction to an All-Atom Force Field

• DOI: 10.1021/acs.jctc.6b00808
• Publication Date: 2016-12-29T17:07:40Z
• Authors: Changwon Yang; Manho Lim; Eunae Kim; Youngshang Pak
• Keywords: Force Field

We proposed a simple van der Waals backbone correction (O2' and OP) to the AMBER ff12 force field in conjunction with OPC water via an unequal Lorentz-Berthelot combination rule. As tested on four different tetranuceotides such as r(GACC), r(CCCC), r(AAAA), r(CAAU), this new correctly captured each native fold largest population. For RNA tetraloop (UUCG) tested, stability of its is substantially improved.