Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
出版年份 2018 全文链接
标题
Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
作者
关键词
Force fields: force field derivation, Potential functions, van der Waals, Hydrogen bond: drug discovery, Molecular dynamics, Molecular mechanics, Protein simulation, Molecular simulation, Nonbond interactions, Combination rules, Polarizability, Charge flux, Nonbond flux, Polarizability flux, Free energy, Coupling terms, Cross terms, AMBER, Charmm, OPLS, GAFF, AMOEBA, SDFF, CFF, VFF, Consistent force field, Electrostatics, Multipole moments, Quantum derivative fitting, QDF
出版物
JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
Volume -, Issue -, Pages -
出版商
Springer Nature
发表日期
2018-11-30
DOI
10.1007/s10822-018-0111-4
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics
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