Benefits of hybrid QM/MM over traditional classical mechanics in pharmaceutical systems期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

按检索

Benefits of hybrid QM/MM over traditional classical mechanics in pharmaceutical systems

Institution:	Jyoti and Bhupat Mehta School of Health Sciences and Technology, Indian Institute of Technology Guwahati, Guwahati, Assam 781039, India

Abstract:

Keywords:	Quantum mechanics Hybrid QM/MM Computational spectroscopy Optimization Free-energy MM"} {"#name":"keyword" "$":{"id":"pc_I3fHY5QpOi"} "$$":[{"#name":"text" "_":"Molecular Mechanics QM"} {"#name":"keyword" "$":{"id":"pc_EbtXpDPCCh"} "$$":[{"#name":"text" "_":"Quantum Mechanics MO"} {"#name":"keyword" "$":{"id":"pc_MNGjEP8C81"} "$$":[{"#name":"text" "_":"Molecular Orbital DFTB"} {"#name":"keyword" "$":{"id":"pc_QYwIeXBXsl"} "$$":[{"#name":"text" "_":"Density Functional based Tight Binding HF"} {"#name":"keyword" "$":{"id":"pc_yf2cJMZgPj"} "$$":[{"#name":"text" "_":"Hartree–Fock TD-DFT"} {"#name":"keyword" "$":{"id":"pc_cPhqkRTf1S"} "$$":[{"#name":"text" "_":"Time-Dependent Density Functional Theory MNDO"} {"#name":"keyword" "$":{"id":"pc_7VCDBlafjs"} "$$":[{"#name":"text" "_":"Modified Neglect of Diatomic Overlap ZINDO"} {"#name":"keyword" "$":{"id":"pc_ajo0LkwrmE"} "$$":[{"#name":"text" "_":"Zerner's Intermediate Neglect of Differential Overlap OM2"} {"#name":"keyword" "$":{"id":"pc_zpQLYMpNZl"} "$$":[{"#name":"text" "_":"Orthogonalization Model 2 GGA"} {"#name":"keyword" "$":{"id":"pc_Jx86PVzQk5"} "$$":[{"#name":"text" "_":"Generalized Gradient Approximation CC2"} {"#name":"keyword" "$":{"id":"pc_M8qySeAFVx"} "$$":[{"#name":"text" "_":"Second-orderApproximateCoupled-Cluster ADC(2)"} {"#name":"keyword" "$":{"id":"pc_rjK0isbVfM"} "$$":[{"#name":"text" "_":"Second-order Algebraic-Diagrammatic Construction MP2"} {"#name":"keyword" "$":{"id":"pc_U9yapYPMQd"} "$$":[{"#name":"text" "_":"Second-Order Møller-Plesset perturbation theory CCSD(T)"} {"#name":"keyword" "$":{"id":"pc_OBzNUCocDi"} "$$":[{"#name":"text" "_":"Coupled Cluster Single-Double and perturbative Triple ONIOM"} {"#name":"keyword" "$":{"id":"pc_ozj1ypIUwp"} "$$":[{"#name":"text" "_":"Our own N-layered Integrated molecular Orbital and molecular Mechanics FMO"} {"#name":"keyword" "$":{"id":"pc_43RvLceaDN"} "$$":[{"#name":"text" "_":"Fragment Molecular Orbital GBSA"} {"#name":"keyword" "$":{"id":"pc_5eRnYljF70"} "$$":[{"#name":"text" "_":"Generalized Born Surface Area PBSA"} {"#name":"keyword" "$":{"id":"pc_H06FgZWU0X"} "$$":[{"#name":"text" "_":"Poisson?Boltzmann Surface Area GAFF"} {"#name":"keyword" "$":{"id":"pc_vx38mwm6OD"} "$$":[{"#name":"text" "$$":[{"#name":"__text__" "_":"General"} {"#name":"bold" "_":"AMBER"} {"#name":"__text__" "_":"Force Field CGenFF"} {"#name":"keyword" "$":{"id":"pc_s5A1KLcvip"} "$$":[{"#name":"text" "$$":[{"#name":"bold" "_":"CHARMM"} {"#name":"__text__" "_":" General Force Field CPU"} {"#name":"keyword" "$":{"id":"pc_8PH9XNcZlD"} "$$":[{"#name":"text" "_":"Central Processing Unit GPU"} {"#name":"keyword" "$":{"id":"pc_DiUQ9l7N0T"} "$$":[{"#name":"text" "_":"Graphics Processing Unit HPC"} {"#name":"keyword" "$":{"id":"pc_CbWVqKhgyg"} "$$":[{"#name":"text" "_":"High Performance Computing AI"} {"#name":"keyword" "$":{"id":"pc_dOnTvCDYB2"} "$$":[{"#name":"text" "_":"Artificial Intelligence ML"} {"#name":"keyword" "$":{"id":"pc_mQWmL6fxrI"} "$$":[{"#name":"text" "_":"Machine Learning
本文献已被 ScienceDirect 等数据库收录！

设为首页 | 免责声明 | 关于勤云 | 加入收藏