1.Jensen，F.，IntroductiontoComputationalChemistry，NewYork：Wiley，1999.
2.Simons，J.；Nichols，J.，QuantumMechanicsinChemisty：OxfordUniversityPress，1997.
3.Sadley，J.，Semi-EmpiricalMethodsofQuantumChemistry：Wiley，1991.
4.Stewart，J.J.P.，Semi-empiricalMolecularOrbitalMethods，NewYork：VCHPublishers，1990.
5.Bader，R.F.W.，AtomsinMolecules：AquantumTheory：Clarendon，Oxford，1994.
6.Hohenberg，P.；KohnW.，Phys.Rev.B1964，136：864.
7.Burkert，U.；Allinger，N.L.，MolecularMechanics，WashingtonD.C.：AmericanChemistrySociety，1982.
8.Kaols，M.H.；Whitlock，P.A.，MontoCarloMethods，NewYork：Wiley，1986.
9.Allen，M.P.；Tildesley，D.J.，ComputerSimulationofLiquids，Oxford：OxfordUniversityPress，1987.
10.Haile，J.M.，MolecularDynamicsSimulation，ElementaryMethods，NewYork：JohnWiley，1992.
11.Alder，B.J.；Wainwright，T.E.，StudiesinMolecularDynamics.I.GeneralMethod，J.Chem.Phys.1959，31：459-466.
12.Rahman，A.；Stillinger，F.H.，MolecularDynamicsStudyofLiquidWater，J.Chem.Phys.1971，55：3336-3359.
13.Levitt，M.；Warshel，A.，ComputerSimulationofProteinFolding，Nature，1975，253：694-698.
14.Levitt.M.；Chothia，C.，StructuralPatternsinGlobularProteins，Nature，1976，261：552-558.
15.Andrews，D.H.Phys.Rev.1930，36：544.
16.Hendrickson，J.B.，MolecularGeometry，I.MachineComputationoftheCommonRings，J.Am.Chem.Soc.1961，83：4573.
17.Allinger，N.L.；Miller，M.A.；Cateldge，F.A.，etal.，ConformationalAnalysisLVII.TheCalculationoftheConformationalStructuresofHydrocarbonsbytheEestheimer-Hendrick-son-WebergMethod，J.Am.Chem.Soc.1967，89：4345.
18.Wertz，D.H.；Allinger，N.L.，Tetrahedron1974，30：1579.
19.Lifson，S.；Warshel，A.，ConsistentForceFieldforCalculationsofConformations，VibrationalSpectraandEnthalpiesofCycloalkaneandn-AlkaneMolecules，J.Chem.Phys.1968，49：5116-5129.
20.Morse，P.M.Phys.Rev.1929，34：57.
21.Hall，D.；Pavitt，N.，ConformationedofCyclicAnalogsofEnkephalin.II.AnalogsContainingaCystineBridge，Biopolymers1984，23：2325.
22.Weiner，S.J.；Kollman，P.A.；Nguyen，D.T.etal.，AnallAtomForceforSimulationsofProteinandNucleinsAcids.J.Comp.Chem.1986，7：230.
23.Gay，J.G.；Berne，B.J.，ModificationoftheOverlapPotentialtoMimicaLinearSite-SitePtential，J.
Chem.Phys.1981，74：3316-3319.
24.Weiner，S.J.；Kollman，P.A.；Case，D.A.；Singh，U.C.；Ghio，C.；Alagona，G.；Profeta，S.Jr.；Weiner，P.K.，ANewForceFieldforMolecularMechanicalSimulationofNucleicAcidsandProteins.J.Am.Chem.Soc.1984，106：765-784.
25.Weiner，P.K.；Kollman，P.A.，AMBER：AssistedModelBuildingwithEnergyRefinement.AGeneralProgramforModelingMoleculesandTheirInteractions，J.Comp.Chem.1981，2：287-303.
26.Brooks，B.R.；Bruccoleri，R.E.；Olafson，B.D.；States，D.J.；Swaminathan，S.；Karplus，M.，CHARMM：AProgramforMacromolecularEnergy，Minmimization，andDynamicsCalculations.J.
Comp.Chem.1983，4：187-217.
27.Allinger，N.L.，AHydrocarbonForceFieldUtilizingV1andV2TorsionalTerms，J.Am.Chem.Soc.1977，99：8127-8134.
28.Lii，J-H；Allinger，N.L.TheMM3ForceFieldforHydrocarbons.3.ThevanderWaalsPotentialsandCrystaldataforAliphaticandAromaticHydrocarbons，J.Am.Chem.Soc.1989，111，8576-8582.
29.Hodges，M.P.；Stone，A.J.；Xantheas，S.S.，ContributionofMany-BodyTermstotheEnergyforSmallWaterClusters：AComparisonofabInitioCalculationsandAccurateModelPotentials，J.
Phys.Chem.A1997，101：9163-9168.
30.Rammnarayan，K.；Rao，B.G.；Singh，U.C.，TheEffectofPolarizationEnergyontheFreeEnergyPerturbationCalculations，J.Chem.Phys.1990，92：7057-7067.
31.Storer，J.W.；Geiesen，D.J.；Cramer，C.J.；Truhlar，D.J.，ClassIVChargeModels：aNewSemiempiricalApproachinQuantumChemistry，J.Comput.-AidedMol.Design1995，9：87-110.
32.Li，J.；Zhu，T.；Cramer，C.J.；Truhlar，D.G.，ANewClassIVChargeModelforExtractingAccuratePartialChargesfromWaveFunctions，J.Phys.Chem.A.，1998，102：1820.
33.Mulliken，R.S.J.Chem.Phys.1955，23：1833.
34.Lowdin，P.-O.，ApproximateFormulasforMany-centerIntegralsintheTheoryofMoleculesandCrystals，J.Chem.Phys.1953，21：374-375.
35.Reed，A.E.；Weinstock，R.B.；Weinhold，F.，NaturalPopulationAnalysis，J.Chem.Phys.1985，83：735.
36.Bader，R.F.W.，AtomsinMolecules：AQuantumTheory，Oxford：OxfordUniv.Press，1990.
37.Besler，B.H.；Merz，K.M.Jr.；Kollman，P.A.，AtomicChargesDerivedfromSemiempiricalMethods，J.Comp.Chem.1990，11：431-439.
38.Ding，H-Q；Karasawa，N.；Goddard，III，W.A.，TheReducedCellMultipoleMethodforcoulombInteractionsinPeriodicSystemswithMillionAtomUnitCells.Chem.Phys.Lett.，1992，196：6-10.
39.Jorgensen，W.L.；Tirado-Rives，J.，TheOPLSPotentialFunctionsforProtein-EnergyMinimizationsforCrystalsofCyclic-PeptidesandCrambin，J.Am.Chem.Soc.1988，110：1666-1671.
40.Hagler，A.T.；Lifson，S.，EnergyFunctionsforPeptidesandProteins.IITheAmideHydrogenBondandCcalculationofAmideCrystalProperties，J.Am.Chem.Soc.1974，96：5327-5335.
41.Hagler，A.T.；Huler，E.；Lifson，S.，EnergyFunctionsforPeptidesandProteins.I.DerivationofaConsistentForceFieldIncludingtheHydrogenBondfromAmideCrystals，J.Am.Chem.Soc.1977，96：5319-5327.
42.Maple，J.R.；Dinur，U.；Hagler，A.T.，DerivationofForceFieldsforMolecularMechanicsandMolecularDynamicsfromAbInitioEnergySurface，ProceedingsoftheNationalAcademyofSciencesUSA1988，113：4792-4800.
43.Rodger，P.M.；Stone，A.J.；Tidesley，D.J.，TheIntermolecularPotentialofChlorine.AThreePhaseStudy，Mol.Phys.1988，63：173-188.
44.Allinger，N.L.，MM2.AHydrocarbonForceFieldUtilizingV1andV2TorsionalTerms，J.Am.
Chem.Soc.1977，99：8127-8134.
45.Allinger，N.L.；Yuh，Y.H.；Lii，J.-H.，MolecularMechanics.TheMM3ForceFieldforHydrocarbons.1，J.Am.Chem.Soc.1989，111：8551-8566.
46.Lii，J.-H.，Allinger，N.L.，MolecularMechanics.TheMM3ForceFieldforHydrocarbons.2.
VibrationalFrequenciesandThermodynamics，J.Am.Chem.Soc.1989，111：8566-8575.
47.Allinger，N.L.；Chen，K.；Lii，J-H，AnImprovedForceField(MM4)forSaturatedHydrocarbons，J.
Comp.Chem.1996，17：642-668.
48.Allinger，N.L.；Chen，K.；Katzenellenbogen，J.A.；Wilson，S.R.；Anstead，G.M.，HyperconjugativeEffectsonCarbon-CarbonBondLengthsinMolecularMechanics(MM4)，J.Comp.Chem.1996，17：
747-755.
49.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.，ASecondGenerationForceFieldfortheSimulationofProteins，NucleicAcidsandOrganicMolecules，J.Am.Chem.Soc.1995，117：5179-5197.