MMFF和MMFFs分子力场是分子力学中常用的一类力场。MMFF代表Merck Molecular Force Field,是由Merck和Dermer等人于1990年代初开发的一种力场。它基于分子力学理论,使用草图简化方法生成分子的电荷分布、键长和键角等参数,并通过调整这些参数来更好地描述分子的结构和能量。 而MMFFs代表Merck Molecular Force Field with...
MacKerell, MMFF notes 1 Merck Molecular Force Field (MMFF) (Halgren, 1996a; Halgren, 1996b; Halgren, 1996c; Halgren, 1996d; Halgren, 1999a; Halgren, 1999b; Halgren & Nachbar, 1996) Drug Design: Screening of tens of thousands of compounds based on pharamcophoric models or “interactions...
文档标签: MMFF_Merck Molecular Force Field MMFF 分子力场 系统标签: force 分子力 merck field halgren molecular MacKerell,MMFFnotes1MerckMolecularForceField(MMFF)(Halgren,1996a;Halgren,1996b;Halgren,1996c;Halgren,1996d;Halgren,1999a;Halgren,1999b;Halgren&Nachbar,1996)DrugDesign:Screeningoftensofthou...
分子力场MMFF的文献之六 下载积分:1000 内容提示: MMFF VI. MMFF94s Option for EnergyMinimization StudiesTHOMAS A. HALGRENMolecular Systems Department, Merck Research Laboratories, P.O. Box 2000,Rahway, New Jersey 07065Received 13 May 1998; accepted 16 December 1998ABSTRACT: This article describes ...
MMFF94reproduces28experimentallydeterminedrotationalbarriersrmsdeviation0.39kcal/mol.Givendiversenatureexperimentalconformationalenergiesrotationalbarriersclearindicationsexperimentalerrorsomecases,MMFF94resultsappearexcellent.Nevertheless,MMFF94encounterssomewhatgreaterdifficultyhandlingmultifunctionalcompoundsplacehighlypolarfunctional...
主流的动力学程序里tinker算为数不多的支持MMFF力场的。MMFF在分子设计程序中支持得比较普遍,常用的...
其中聚合物的拓扑结构与原子电荷由sobtop并调用MMFF94力场快速生成,CO2用的EPM2模型 ...
理论化学分子力场分子力学MMFF力场分子模拟经验模型 MMFFVI.MMFF94sOptionforEnergyMinimizationStudiesTHOMASA.HALGRENMolecularSystemsDepartment,MerckResearchLaboratories,P.O.Box2000,Rahway,NewJersey07065Received13May1998;accepted16December1998ABSTRACT:ThisarticledescribesthederivationofMMFF94s,whichistheŽ.‘‘s’...