换一批
换一批Force field development phase II: Relaxation of physics-based criteria… or inclusion of more rigorous physics into the representation of molecular energetics.
作者：
关键词
AMBERAMOEBAAnisotropic nonbond potentialsCFFCHARMMCharge fluxCombination rulesConsistent force fieldCoupling termsCross termsDrug discoveryElectrostaticsForce field derivationForce fieldsFree energyGAFFHydrogen bondMolecular dynamicsMolecular mechanicsMolecular simulationMultipole momentsNonbond fluxNonbond interactionsOPLSPolarizabilityPolarizability fluxPotential functionsProtein simulationQDFQuantum derivative fittingSDFFVFFVan der Waals
主题词
计算机模拟(Computer Simulation);结晶(Crystallization);电子(Electrons);氢键合(Hydrogen Bonding);模型, 分子(Models, Molecular);分子结构(Molecular Structure);蛋白质类(Proteins);量子论(Quantum Theory);热力学(Thermodynamics)
DOI
10.1007/s10822-018-0134-x
PMID
30506159
发布时间
2020-03-09
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