50.MacKerell，A.D.；Bashford，D.；Bellott，M.；Dunbrack，R.L.；Evaseck，J.D.；Field，M.J.；Fischer，S.；Gao，J.；Guo，H.；Ha，S.；JosephMcCarthy，D.；Kucnir，L.；Kuczera，K.；Lau，F.T.K.；Mattos，C.；Michnick，S.；Ngo，T.；Nguyen，D.T.；Prohom，B.；Reiher，W.E.；Roux，B.；Schlenkrich，M.；Smith，J.C.；Stote，R.；Straub，J.；Wtanabe，M.；WiorkiewiczKuczera，J.；Yin，D.；Karplus，M.，All-atomEmpiricalPotentialforMolecularModelingandDynamicsStudiesofProteins.J.Phys.Chem.，B1998，102：3586-3617.
51.MackerellA.D.；WiorkiewiczkuczeraJ.；Karplus，M.，AnAll-atomEmpiricalEnergyFunctionfortheSimulationofNucleicAcids.J.Am.Chem.Soc.1995，117：11946-11975.
52.Dauber-Osguthorpe，P.；Roberts，V.A.；Osguthorpe，D.J.；Wolff，J.；Genest，M.；Hagler，A.T.，StructureandEnergeticsofLigandBindingtoProteins：E.ColiDihydrofolateReductasetrimethoprim，aDrug-receptorSystem，Proteins：Str.Funct.Genetics1988，4：31-47.
53.Hagler，A.T.；Ewig，C.S.，Ontheuseofquantumenergysurfacesinthederivationofmolecularforcefields，Comp.Phys.Comm.1994，84：131-155.
54.Hwang，M.-J.；Stockfisch，T.P.；Hagler，A.T.，DerivationofClassIIforcefields.2.DerivationandCharacterizationofaClassIIForceField，CFF93，fortheAlkylFunctionalGroupandAlkaneMolecules，J.Am.Chem.Soc.1994，116：2515-2525.
55.Maple，J.R.；Hwang，M.-J.；Stockfisch，T.P.；Dinur，U.；Waldman，M.；Ewig，C.S；Hagler，A.T.，DerivationofClassIIforcefields.1.MethodologyandQuantumForceFieldfortheAlkylFunctionalGroupandAlkaneMolecules，J.Comput.Chem.1994，15：162-182.
56.Maple，J.R.；Hwang，M.-J.；Stockfisch，T.P.；Hagler，A.T.，DerivationofClassIIForceFields.3.
CharacterizationofaQuantumForceFieldfortheAlkanes，IsraelJ.Chem.1994，34：195-231.
57.Sun，H.，TheCompassForceField：ParameterizationandValidationforPhosphazenes，Computationalandtheoreticalpolymerscience，1998，8：229-246.
58.Halgren，T.A.，J.Am.Chem.Soc.1992，114：7827-7843.
59.Halgren，T.A.，MerckMolecularForceField.I.Basis，Form，Scope，ParameterizationandPerformanceofMMFF94，J.Comp.Chem.1996，17：490-519.
60.Halgren，T.A.，MerckMolecularForceField.II.MMFF94vanderWaalsandElectrostaticParametersforIntermolecularInteractions，J.Comp.Chem.1996，17：520-552.
61.Halgren，T.A.，MerckMolecularForceField.III.MolecularGeometricsandVibrationalFrequenciesforMMFF94，J.Comp.Chem.1996，17：553-586.
62.Halgren，T.A.，andNachbar，R.B.，MerckMolecularForceField.IV.ConformationalEnergiesandGeometries，J.Comp.Chem.1996，17：587-615.
63.Halgren，T.A.，MerckMolecularForceField.V.ExtensionofMMFF94usingExperimentalData，AdditionalComputationalDataandEmpiricalRules，J.Comp.Chem.1996，17：616-641.
64.Barlow，S.；Rohl，A.L.；Shi，S.；Freeman，C.H.，MolecularMechanicsStudyofOligomericModelsforPoly(ferrocenylsilanes)UsingtheExtensibleSystematicForcefield(ESFF)，J.Am.Chem.Soc.
1996，118，7578-7592.
65.Rappé，A.K.；Casewit，C.J.；Colwell，K.S.；GoddardIII，W.A.；Skiff，W.M.，ARule-BasedFullPeriodicTableForceFieldforMolecularMechanicsandMolecularDynamicsSimulations.J.Am.
Chem.Soc.1992，114：10024.
66.Mayo，S.L.；Olafson，B.D.；Goddard，W.A.，MacromolecularstructuredeterminationusingNMRdataandmolecularsimulationtechniques，J.Phys.Chem.1990，94：8897-8909.
67.Jorgensen，W.L.；Chandrasekhar，J.；Madura，J.D.；Impey，R.W.；Klein，M.L.，ComparisonofSimplePotentialFunctionsforSimulatingLiquidWater，J.Chem.Phys.1983，79：926-935.
68.Jorgensen，W.L.；Maxwell，D.S.；Tirado-Rives，J.，DevelopmentandTestingoftheOPLSAll-atomForceFieldonConformationalEnergeticsandPropertiesofOrganicLiquids，J.Am.Chem.Soc.
1996，118：11225-11236.
69.Damm，W.；Frontera，A.；Tirado-Rives，J.；Jorgensen，W.L.，OPLSall-atomforcefieldforcarbohydrates，J.Comp.Chem.1997，18：1955-1970.
70.Rizzo，R.C.；Jorgensen，W.L.，OPLSAll-atomModelforAmines：ResolutionoftheAmineHydrationProblem，J.Am.Chem.Soc.1999，121：4827-4836.
71.Kaminski，G.A.；Friesner，R.A.；Tirado-Rives，J.；Jorgensen，W.L.，EvaluationandReparametrizationoftheOPLS-AAForceFieldforProteinsviaComparisonwithAccurateQuantumChemicalCalculationsonPeptides，J.Phys.Chem.B2001，105：6474-6487.
72.Scott，W.R.P.；Hunenberger，P.H.；Tironi，I.G.；Mark，A.E.；Billeter，S.R.；Fennen，J.；TordaA.E.；Huber，T.；Kruger，P.；vanGunsteren，W.F，TheGROMOSBiomolecularSimulationProgramPackage，J.Phys.Chem.A1999，103：3596-3607.
73.Foresman，J.B.；Brooks，C.L.，III.，J.Chem.Phys.1987，87：5892-5894.
74.Bayly，C.I.；Cieplak，P.；Cornell，W.D.；Kollman，P.A.，AWell-behavedElectrostaticPotentialBasedMethodUsingChargeRestraintsforDerivingAtomicCharges：theRESPModel，J.Phys.
Chem.1993，97：10269.
75.Cornell，W.D.；Cieplak，P.；Bayly，C.I.；Gould，I.R.；Merz，K.M.，Jr.；Ferguson，D.M.；Spellmeyer，D.C.；Fox，T.；Caldwell，J.W.；Kollman，P.A.，J.Am.Chem.Soc.1995，117：5179.
76.Cornell，W.D.；Cieplak，P.；Bayly，C.I.；Kollman，P.A.，J.Am.Chem.Soc.1993，115：9620.
77.Caldwell，J.W.；Kollman，P.A.，StructureandPropertiesofNeatLiquidsUsingNonadditiveMolecularMechanics：Water，Methanol，andN-methylacetamide，J.Phys.Chem.1995，99：
6208-6219.
78.Bernardo，D.N.；Ding，Y.；Krogh-Jespersen，K.；Levy，R.M.，AnAnisotropicPolarizableWaterModel：IncorporationofAll-atomPolarizabilitiesintoMolecularMechanicsForceFields，J.Phys.
Chem.1994，98：4180-4187.
79.Chialvo，A.A.；Cummings，P.T.，EngineeringASimplePolarizableModelforTheMolecularSimulationofWaterApplicableoverWideRangesofStateConditions，Adv.Chem.Phys.1999，109：
115-205.
80.Brodholt，J.；Samploi，M.；Vallauri，R.，ParameterizingaPolarizableIntermolecularPotentialforWater，Mol.Phys.1995，86：149-158.
81.Dang，L.X.；Chang，T.-M.，MolecularDynamicsStudyofWaterClusters，Liquid，andLiquid-VaporInterfaceofWaterwithMany-BodyPotentials，J.Chem.Phys.1997，106：8149.
82.Jedlovsky，P.；Richardi，J.，ComparisonofDifferentWaterModelsfromAmbienttoSupercriticalConditions：aMonteCarloSimulationandMolecularOrnstein-ZernikeStudy，J.Chem.Phys.1999，110：8019-8031.
83.Sorensen，J.M.；Hura，G.；Glaeser，R.M.；Head-Gordon，T.，WhatcanX-rayScatteringTellUsabouttheRadialdistributionFunctionsofWater，J.Chem.Phys.2000，113：9149-9161.
84.Rick，S.W.；Stuart，S.J.；Berne，B.，DynamicalFluctuatingChargeForceField：ApplicationtoLiquidWater，J.Chem.Phys.1994，101：6141-6156.
85.Liu，Y.P.；Kim，K.；Berne，B.J.；Friesner，R.A.；Rick，S.W.，ConstructingAbInitioForceFieldsforMolecularDynamicsSimulations，J.Chem.Phys.1998，108：4739-4755.