分子模拟的原理和应用:分子模拟的原理及应用 第2版

分子模拟的原理和应用:分子模拟的原理及应用 第2版
分享
扫描下方二维码分享到微信
打开微信,点击右上角”+“,
使用”扫一扫“即可将网页分享到朋友圈。
作者:
2003-06
版次: 1
ISBN: 9787506259361
定价: 98.00
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
分类: 自然科学
111人买过
  •   ThisimportantneweditionisforgraduatestudentsstudyingMolecularModelling,ComputationalChemistrywithinChemistry,MedicinalChemistryandBiochemistry.Postgraduatesandresearchersinacademiaandinthechemicalandpharmaceuticalindustries.Thisneweditionintroducesbackgroundtheoryandtechniquesofmolecularmodelling,alsoillustratesapplicationsinstudyingphysical,chemicalandbiologicalphenomena.Itincludessimplenumericalexamplesandnumerousexplanatoryfiguresandacolourplatesection. 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
  • 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
查看详情
相关图书 / 更多
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子动力学模拟在固体力学研究中的应用
李志强 著;辛浩
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子检测与精准医疗临床应用
夏云;唐翌姝;曹炬;程伟;张阳
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子生物学实验技术
吕立夏;王平;徐磊
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子病理学(第2版/研究生)
李玉林
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子生物学实验技术
于静娟 胡剑
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子生物学与检验技术(高职医学检验技术专业教材)
肖忠华 孟凡萍 主编
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子疫苗
[德]马蒂亚斯·吉斯 著
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子遗传与表观遗传
崔娜
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子生物学实验(第二版)
吴建祥
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子内电荷转移:理论与应用
Ramprasad Misra
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子尺度器件输运性质与调控的理论研究
严深浪、岑康微、陈铜 著
分子模拟的原理和应用:分子模拟的原理及应用 第2版
分子生物学细胞生物学实验实战技巧
周辰;杨于军
您可能感兴趣 / 更多
分子模拟的原理和应用:分子模拟的原理及应用 第2版
ASP.NET与C#从入门到精通
A.Russell Jones
分子模拟的原理和应用:分子模拟的原理及应用 第2版
ASP.NET与VB.NET从入门到精通
A.Russell Jones
分子模拟的原理和应用:分子模拟的原理及应用 第2版
环境科学(第2版)(英文版)
A.R.W.Jackson、J.M.Jackson 著
分子模拟的原理和应用:分子模拟的原理及应用 第2版
原始社会的结构与功能
A.R拉德克利夫-布朗