换一批
换一批Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there?
作者：
关键词
AMBERAMOEBACFFCharge fluxCharmmCombination rulesConsistent force fieldCoupling termsCross termsElectrostaticsForce fields: force field derivationFree energyGAFFHydrogen bond: drug discoveryMolecular dynamicsMolecular mechanicsMolecular simulationMultipole momentsNonbond fluxNonbond interactionsOPLSPolarizabilityPolarizability fluxPotential functionsProtein simulationQDFQuantum derivative fittingSDFFVFFvan der Waals
主题词
计算机模拟(Computer Simulation);电子转运(Electron Transport);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);软件(Software);静电(Static Electricity);热力学(Thermodynamics)
DOI
10.1007/s10822-018-0111-4
PMID
30506158
发布时间
2020-03-09
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