Assessing Force Field Potential Energy Function Accuracy via a Multipolar Description of Atomic Electrostatic Interactions in RNA

作者：Yuan, Yongna^*; Zhang, Zhuangzhuang; Mills, Matthew J. L.; Hu, Rongjing^*; Zhang, Ruisheng

来源：Journal of Chemical Information and Modeling, 2018, 58(11): 2239-2254.

DOI：10.1021/acs.jcim.8b00328

• COMPUTER-SIMULATION
• MOLECULAR-MECHANICS
• LIQUID WATER
• DL-MULTI
• DYNAMICS
• IMPLEMENTATION
• CONFORMATION
• CONVERGENCE
• PARAMETERS
• SPECTRA

Computational investigations of RNA properties often rely on a molecular mechanical approach to define molecular potential energy. Force fields for RNA typically employ a point charge model of electrostatics, which does not provide a realistic quantum mechanical picture. In reality, electron distributions around nuclei are not spherically symmetric and are geometry dependent. A multipole expansion method which allows for incorporation of polarizability and anisotropy in a force field is described, and its applicability to modeling the behavior of RNA molecules is investigated. Transferability of the model, critical for force field development, is also investigated.

• 出版日期2018-11
• 单位兰州大学