书城自然科学分子模拟力场方法与应用
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第36章 参考文献(7)

258.Rick,S.W.;Berne,B.J.,DynamicalFluctuatingChargeForceField:TheAqueousSolvationofAmides,J.Am.Chem.Soc.1996,118:672.

259.Perng,B.-C.;Newton,M.D.;Raineri,F.O.;Friedman,H.L.J.Chem.Phys.1996,104:7153.

260.Field,M.J.Mol.Phys.1997,91:835-845.

261.Liu,Y.P.;Kim,K.;Berne,B.J.;Friesner,R.A.;Rick,S.W.,Constructingabinitioforcefieldsformoleculardynamicssimulations,J.Chem.Phys.1998,108:4739-4755.

262.Banks,J.L.;Kaminski,G.A.;Zhou,R.;Maina,D.T.;Berne,B.J.;Friesner,R.A.,EnergeticsofChargeTransferReactioninSolventsDipolarandHigherOrderMultipolarCharacter.I.Theory,J.

Chem.Phys.1999,110:741.

263.Stern,H.A.;Kaminski,G.A.;Banks,J.L.;Zhou,R.;Berne,B.J.;Friesner,R.A.,FluctuatingCharge,PolarizableDipole,andCombinedModel:ParameterizationfromAbInitioQuantumChemistry,J.Phys.Chem.B1999,103:4730.

264.Chen,B.;Xing,J.H.;Siepmann,J.I.,DevelopmentofPolarizableWaterForceFieldsforPhaseEquilibriumCalculations,J.Phys.Chem.B2000,104:2391-2402.

265.Chen,B.;Potoff,J.J.;Siepmann,J.I.,AdiabaticNuclearandElectronicSamplingMonteCarloSimulationsintheGibbsEnsemble:ApplicationtoPolarizableForceFieldsforWater,J.Phys.

Chem.B.2000,104:2378.

266.Rick.S.W.;Cachau,R.E.,TheNonplanarityofPeptideGroup:MolecularDynamicsSimulationsWithaPolarizableTwo-StateModelforthePeptideBond,J.Chem.Phys.2000,112:5230.

267.Rick,S.W.,SimulationsofIceandLiquidWateroveraRangeofTemperaturesUsingtheFluctuatingChargeModel,J.Chem.Phys.2001,114:2276-2283.

268.Mahoney,M.W.;Jorgensen,W.L.,RapidEstimationofElectronicDegreesofFreedominMonteCarloCalculationsforPolarizableModelsofLiquidWater,J.Chem.Phys.2001,114:9337-9349.

269.Bader,J.S.;Berne,B.J.,SolvationEnergiesandElectronicSpectrainPolar,PolarizableMedia:

SimulationTestsofDielectricContinuumTheory,J.Chem.Phys.1996,104:1293-1308.

270.Stkelmann,E.;Hentschke,R.,AMolecular-DynamicsSimulationStudyofWateronNaCl(100)UsingaPolarizableWaterModel,J.Chem.Phys.1999,110:12097-12107.

271.Yezdimer,E.M.;Cummings,P.T.Mol.Phys.1999,97:993.

272.Medeiros,M.;Costas,M.E.,GibbsEnsembleMonteCarloSimulationofthePropertiesofWaterwithaFluctuatingChargeModel,J.Chem.Phys.1997,107:2012.

273.Bryce,R.A.;Vincent,M.A.;Hillier,I.A.,BindingEnergyofF(H2O)-andtheSimulationofFluorideWaterClustersUsingaHybrideQM/MM(FluctuatingCharge)Potential,J.Phys.Chem.A1999,103:4094-4100.

274.Elola,M.D.;Estrin,D.A.;Laria,D.,HybridQuantumClassicalMolecularDynamicsSimulationsoftheProton-TransferReactionofHO-withHBrinAqueousClusters,J.Phys.Chem.A1999,103,5105-5112.

275.Toukan,K.;Rahman,A.,Molecular-dynamicsstudyofatomicmotionsinwater,Phys.Rev.B.

Condens.Matt.1985,31:2643-2648.

276.Teleman,O.;Ahlstr,P.,MolecularDynamicsSimulationsofaSmallCalciumComplesinAqueousSolution,J.Am.Chem.Soc.1986,108:4333-4341.

277.Lie.G.C.;Clementi,E.,Molecular-dynamicssimulationofliquidwaterwithanabinitioflexiblewater-waterinteractionpotential,Phys.Rev.A1986,33:2679-2693.

278.Dang,L.X.;Pettitt,B.M.,SimpleIntramolecularModelPotentialsforWater,J.Phys.Chem.1987,91:3349-3354279.Anderson,J.;Ullo,J.;Yip,S.,MolecularDynamicsSimulationofDielectricPropertiesofWater,J.

Chem.Phys.1987,87:1726-1732.

280.Teleman,O.;Jsson,B.;Engstr,S.Mol.Phys.1987,60:193.

281.Watanable,K.;Klein,M.L.Chem.Phys.1989,131:157-167.

282.Ruff,I.;DiestlerD.J.,Isothermal-IsobaricMolecularDynamicsSimulationsofLiquidWater,J.

Chem.Phys.1990,93:2032-2042.

283.Barrat,J.-L.;McDonald,I.R.Mol.Phys.1990,20:535.

284.Dore,J.C.J.Mol.Struct.1991,250:193-211.

285.Smith,P.E.;Pettitt,M.B.J.Chem.Phys.1995,95:8430.

286.Guardia,E.;Rey,R.;Padro,J.A.Chem.Phys.1991,155:187.

287.Corongiu,G.;Clementi,E.,LiquidWaterWithanAbInitioPotential:X-RayandNeutronScatteringfrom238to368K,J.Chem.Phys.1992,97:2030-2038.

288.Corongiu,G.Int.J.Quantum,Chem.1992,42,1209.

289.Smith,D.E.;Haymet,A.D.J.,Structureanddynamicsofwaterandaqueoussolutions:Theroleofflexibility,J.Chem.Phys.1992,96:8450-8459.

290.Sciortino,F.;Corongiu,G.,StructureandDynamicsinHexagonalIce:AMolecularDynamicsSimulationsWithanAbInitioPolarizableandFlexiblePotential,J.Chem.Phys.1993,98:5694.

291.Lau,K.F.;Alper,H.E.;Thatcher,T.S.;Stoueh,T.R.,EffectsofSwitchingFunctionsontheBehaviorofLiquidWaterinMolecularDynamicsSimulations,J.Phys.Chem.1994,98:8785.

292.Ferguson,D.M.,ParameterisationandEvaluationofaFlexibleWaterModel,J.Comp.Chem.1995,16:501-511.

293.Tironi,I.G.;Brune,R.M.;vanGunsteren,W.F.,OntheRelativeMeritsofFlexibleVersusRigidModelsforUseinComputerSimulationsofMolecularLiquid,Chem.Phys.Lett.1996,250:19-24.

294.Levitt,M.;Hirshberg,M.;Sheron,R.;Laidig,K.E.;Daggett,V.,CalibrationandTestingofaWaterModelforSimulationsoftheMolecularDynamicsofProteinandNucleicAcidsinSolutions,J.Phys.

Chem.B1997,101:5051-5061.

295.Lobaugh,J.;Voth,G.A.,Aquantummodelforwater:Equilibriumanddynamicalproperties,J.

Chem.Phys.1997,106:2400-2410.