Ab initio path integral molecular dynamics and Monte Carlo simulations for water trmer and oligopeptide
Ab initio path integral molecular dynamics and Monte Carlo simulations for water trmer and oligopeptide
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水调节剂和寡肽的从头算路径积分分子动力学和蒙特卡罗模拟
DOI：
10.1021/bk-2012-1094.ch015
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
Shigenori Tanaka
中科院分区：
文献类型：
--
作者：
Takatoshi Fujita;Masa-Aki Kusa;Takayuki Fujiwara;Yuji Mochizuki;Shigenori Tanaka
我们对水三聚体和寡肽进行了从头算积分分子动力学和MonteCarlo模拟。第一部分介绍了基于碎片分子轨道的路径积分分子动力学方法（FMO-PIMD）。采用FMO-PIMD方法研究了水三聚体和甘氨酸五聚体的核量子效应及其相互作用。在第二部分中，我们利用Møller-Plesset微扰理论讨论了核量子效应和电子关联的相互作用。
We have performedab initiopath integral molecular dynamics and Monte Carlo simulations for water trimer and oligopeptide. In the first part, we illustrate the path integral molecular dynamics method based on fragment molecular orbital (FMO-PIMD) method. The FMO-PIMD method is applied to water trimer and glycine pentamer to investigate nuclear quantum effects on the structure and molecular interactions. In the second part, we employ the Møller-Plesset perturbation theory and discuss interplay of nuclear quantum effects and electron correlations.