Загрузка...

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical (QM/MM) Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

In this work, we report two polarizable molecular mechanics (polMM) force field models for estimating the polarization energy in hybrid quantum mechanical molecular mechanical (QM/MM) calculations. These two models, named the potential of atomic charges (PAC) and potential of atomic dipoles (PAD), a...

Полное описание

Сохранить в:
Библиографические подробности
Опубликовано в: :J Chem Theory Comput
Главные авторы: Huang, Jing, Mei, Ye, König, Gerhard, Simmonett, Andrew C., Pickard, Frank C., Wu, Qin, Wang, Lee-Ping, MacKerell, Alexander D., Brooks, Bernard R., Shao, Yihan
Формат: Artigo
Язык:Inglês
Опубликовано: 2017
Предметы:
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC5315702/
https://ncbi.nlm.nih.gov/pubmed/28081366
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.6b01125
Метки: Добавить метку
Нет меток, Требуется 1-ая метка записи!