分子模拟的原理和应用：分子模拟的原理及应用 第2版

图书标准信息

• 作者 A.R.Leach 著
• 出版社 世界图书出版公司
• 出版时间 2003-06
• 版次 1
• ISBN 9787506259361
• 定价 98.00元
• 装帧 平装
• 开本 其他
• 纸张 胶版纸
• 页数 744页
• 正文语种 简体中文

【内容简介】

　　ThisimportantneweditionisforgraduatestudentsstudyingMolecularModelling，ComputationalChemistrywithinChemistry，MedicinalChemistryandBiochemistry.Postgraduatesandresearchersinacademiaandinthechemicalandpharmaceuticalindustries.Thisneweditionintroducesbackgroundtheoryandtechniquesofmolecularmodelling，alsoillustratesapplicationsinstudyingphysical，chemicalandbiologicalphenomena.Itincludessimplenumericalexamplesandnumerousexplanatoryfiguresandacolourplatesection.

【目录】

PrefacetotheSecondEdition
PrefacetotheFirstEdition
SymbolsandPhysicalConstants
Acknowledgements
1UsefulConceptsinMolecularModelling
1.1Introduction
1.2CoordinateSystems
1.3PotentialEnergySurfaces
1.4MolecularGraphics
1.5Surfaces
1.6ComputerHardwareandSoftware
1.7UnitsofLengthandEnergy
1.8TheMolecularModellingLiterature
1.9TheInternet
1.10MathematicalConcepts
FurtherReading
References

2AnIntroductiontoComputationalQuantumMechanics
2.1Introduction
2.2One-electronAtoms
2.3PolyelectronicAtomsandMolecules
2.4MolecularOrbitalCalculations
2.5TheHartree-FockEquations
2.6BasisSets
2.7CalculatingMolecularPropertiesUsingabinitioQuantumMechanics
2.8ApproximateMolecularOrbitalTheories
2.9Semi-empiricalMethods
2.10HiickelTheory
2.11PerformanceofSemi-empiricalMethods
Appendix2.1SomeCommonAcronymsUsedinComputationalQuantumChemistry
FurtherReading
References

3AdvancedabinitioMethods，DensityFunctionalTheoryandSolid-stateQuantumMechanics
3.1Introduction
3.2Open-shellSystems
3.3ElectronCorrelation
3.4PracticalConsiderationsWhenPerformingabinitioCalculations
3.5EnergyComponentAnalysis
3.6ValenceBondTheories
3.7DensityFunctionalTheory
3.8QuantumMechanicalMethodsforStudyingtheSolidState
3.9TheFutureRoleofQuantumMechanics：TheoryandExperiment
WorkingTogether
Appendix3.1AlternativeExpressionforaWavefunctionSatisfyingBlochFunction
FurtherReading
References

4EmpiricalForceFieldModels：MolecularMechanics
4.1Introduction
4.2SomeGeneralFeaturesofMolecularMechanicsForceFields
4.3BondStretching
4.4AngleBending
4.5TorsionalTerms
4.6ImproperTorsionsandOut-of-planeBendingMotions
4.7CrossTerms：Class1，2and3ForceFields
4.8IntroductiontoNon-bondedInteractions
4.9ElectrostaticInteractions
4.10VanderWaalsInteractions
4.11Many-bodyEffectsinEmpiricalPotentials
4.12EffectivePairPotentials
4.13HydrogenBondinginMolecularMechanics
4.14ForceFieldModelsfortheSimulationofLiquidWater
4.15UnitedAtomForceFieldsandReducedRepresentations
4.16DerivativesoftheMolecularMechanicsEnergyFunction
4.17CalculatingThermodynamicPropertiesUsingaForceField
4.18ForceFieldParametrisation
4.19TransferabilityofForceFieldParameters
4.20TheTreatmentofDelocalised7rSystems
4.21ForceFieldsforInorganicMolecules
4.22ForceFieldsforSolid-stateSystems
4.23EmpiricalPotentialsforMetalsandSemiconductors
Appendix4.1TheInteractionBetweenTwoDrudeMolecules
FurtherReading
References

5EnergyMinimisationandRelatedMethodsforExploringtheEnergySurface
6ComputerSimulationMethods
7MolecularDynamicsSimulationMethods
8MonteCarloSimulationMethods
9ConformationalAnalysis
10ProteinStructurePrediction，SequenceAnalysisandProteinFolding
11FourChallengesinMolecularModellingFreeEnergies，Solvation，ReactionsandSolid-stateDefects
12TheUseofMolecularModelingandChemoinformaticstoDiscoverandDesignNewMolecules
Index