Partitioning of the Vibrational Free Energy
Partitioning of the Vibrational Free Energy
复制标题
振动自由能的划分
DOI：
10.1021/acs.jpclett.1c01823
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Fedorov Dmitri G.
中科院分区：
文献类型：
--
作者：
Nishimoto Yoshio;Fedorov Dmitri G.;Fedorov Dmitri G.
振动能量被划分为称为片段的分子部分的贡献，例如，蛋白质中的残基。碎片分子轨道方法被用来方便在DFTB和HF-3c水平的大系统的振动计算。振动分析与电子能量的分配相结合，产生结合能的片段的自由能贡献，精确定位药物发现和其他研究的热点。该分析说明在溶液中的两个蛋白质-配体复合物。
Vibrational energies are partitioned into the contributions of molecular parts called segments, for instance, residues in proteins. The fragment molecular orbital method is used to facilitate vibrational calculations of large systems at the DFTB and HF-3c levels. The vibrational analysis is combined with the partitioning of the electronic energy, yielding free-energy contributions of segments to the binding energy, pinpointing hot spots for drug discovery and other studies. The analysis is illustrated on two protein–ligand complexes in solution.