{"product_id":"reviews-in-computational-chemistry-volume-1-hardback-9780471187288","title":"Reviews in Computational Chemistry, Volume 1 (Hardback) 9780471187288","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eReviews in Computational Chemistry, Volume 1\u003c\/font\u003e\u003cbr\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003c\/p\u003e\n\u003cp\u003e\u003cfont size=\"4\"\u003eKenny B. Lipkowitz (Edited by), KB Lipkowitz (Author), Donald B. Boyd (Edited by)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9780471187288, Wiley\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eHardback, published 16 May 1990\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e440 pages\u003cbr\u003e24.1 x 16.1 x 2.7 cm, 0.712 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eVerkaufsargumente:\u003cbr\u003e 1. Das Buch behandelt die jungste Entwicklungen der Computeran- wendung in der Chemie. Den Kern des Buches bilden Techniken fur computerunterstutztes Molekuldesign.\u003cbr\u003e 2. Jeder Chemiker, der mit Molecular Modeling bafa?t ist, wird an diesem Buch interessiert sein (inkl. Biochemiker, Medizinische Chemiker, Organiker und Physikochemiker).\u003cbr\u003e 3. Die Herausgeber sind Fachleute auf dem behandelten Gebiet, und in der Anwendung und Entwicklung computer-unterstutzten Molekuldesigns.\u003cbr\u003e 4. Software fur molekulares Erkennen und die beziehung zwischen Struktur und biologischerAktivitat oder biologischer Wirkung werden detailliert beschrieben.\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e\u003cp\u003e\u003cb\u003e1. Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions 1\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eDavid Feller and Ernest R. Davidson\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 1\u003c\/p\u003e \u003cp\u003eSome Terminology 4\u003c\/p\u003e \u003cp\u003eGaussian Compared to Exponential Functions 4\u003c\/p\u003e \u003cp\u003eContracted Gaussians 4\u003c\/p\u003e \u003cp\u003ePolarization Functions 7\u003c\/p\u003e \u003cp\u003eComplete Sets 8\u003c\/p\u003e \u003cp\u003eThe Basis Set Superposition Error 9\u003c\/p\u003e \u003cp\u003eChoosing a Basis Set 10\u003c\/p\u003e \u003cp\u003eMolecular Geometries 11\u003c\/p\u003e \u003cp\u003eEnergy Differences 15\u003c\/p\u003e \u003cp\u003eOne-Electron Properties 20\u003c\/p\u003e \u003cp\u003eIn-Depth Discussion 20\u003c\/p\u003e \u003cp\u003eSources of Gaussian Primitives and Contraction Coefficients 20\u003c\/p\u003e \u003cp\u003eEven-Tempered Gaussians 21\u003c\/p\u003e \u003cp\u003eWell-Tempered Gaussians 22\u003c\/p\u003e \u003cp\u003eMINI-\/, MIDI-\/ and MAXI-\/ etc. 26\u003c\/p\u003e \u003cp\u003eStill Others 27\u003c\/p\u003e \u003cp\u003eAtomic Natural Orbitals 27\u003c\/p\u003e \u003cp\u003eFunctions for Augmenting Basis Sets 29\u003c\/p\u003e \u003cp\u003eWeak Interactions 34\u003c\/p\u003e \u003cp\u003eConclusion 36\u003c\/p\u003e \u003cp\u003eReferences 37\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2. Semiempirical Molecular Orbital Methods 45\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eJames J. P. Stewart\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 45\u003c\/p\u003e \u003cp\u003eHistory of Semiempirical Methods 46\u003c\/p\u003e \u003cp\u003eComplete Neglect of Differential Overlap 47\u003c\/p\u003e \u003cp\u003eComplete Neglect of Differential Overlap Version 2 50\u003c\/p\u003e \u003cp\u003eIntermediate Neglect of Differential Overlap 51\u003c\/p\u003e \u003cp\u003eNeglect of Diatomic Differential Overlap (NDDO) 52\u003c\/p\u003e \u003cp\u003eModified Neglect of Diatomic Overlap 55\u003c\/p\u003e \u003cp\u003eAustin Model 1 57\u003c\/p\u003e \u003cp\u003eParametric Method Number 3 58\u003c\/p\u003e \u003cp\u003eSelf-Consistent Field Convergers 58\u003c\/p\u003e \u003cp\u003eStrong and Weak Points of NDDO Semiempirical Methods 61\u003c\/p\u003e \u003cp\u003eMINDO\/3 62\u003c\/p\u003e \u003cp\u003eMNDO, AMI, and PM3 62\u003c\/p\u003e \u003cp\u003eTheoretical Experiments 73\u003c\/p\u003e \u003cp\u003eStationary Points 74\u003c\/p\u003e \u003cp\u003eGeneral Procedure for Characterizing a Reaction 74\u003c\/p\u003e \u003cp\u003eReaction Path 75\u003c\/p\u003e \u003cp\u003eTime-Dependent Phenomena 76\u003c\/p\u003e \u003cp\u003eFuture of Semiempirical Methods 77\u003c\/p\u003e \u003cp\u003eSummary 78\u003c\/p\u003e \u003cp\u003eReferences 78\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3. Properties of Molecules by Direct Calculation 83\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eClifford E. Dykstra, Joseph D. Augspurger, Bernard Kirtman, and David J. Malik\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 83\u003c\/p\u003e \u003cp\u003eOverview of Quantum Mechanical Properties 84\u003c\/p\u003e \u003cp\u003eCorrespondence between Energy Derivatives and Properties 84\u003c\/p\u003e \u003cp\u003eDifferentiation of the Schrodinger Equation 85\u003c\/p\u003e \u003cp\u003eThe Development of Methods for Property Determinations 87\u003c\/p\u003e \u003cp\u003eSemiempirical Approaches 87\u003c\/p\u003e \u003cp\u003eAb Initio Methods 89\u003c\/p\u003e \u003cp\u003eDetailed View of Ab Initio Methods 92\u003c\/p\u003e \u003cp\u003eHamiltonians and Operators 92\u003c\/p\u003e \u003cp\u003eComputational Organization of the Differentiation Process 95\u003c\/p\u003e \u003cp\u003eDerivatives of Electronic Wavefunctions 97\u003c\/p\u003e \u003cp\u003eLocal Space Concepts for Extended Systems 99\u003c\/p\u003e \u003cp\u003eVibrations and Rotations 100\u003c\/p\u003e \u003cp\u003eDirect Property Calculations 103\u003c\/p\u003e \u003cp\u003eElectrical Properties 103\u003c\/p\u003e \u003cp\u003eMagnetic Properties 107\u003c\/p\u003e \u003cp\u003eForce Constants 109\u003c\/p\u003e \u003cp\u003eTransition Probabilities and Optical Properties 110\u003c\/p\u003e \u003cp\u003eSummary 111\u003c\/p\u003e \u003cp\u003eReferences 112\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4. The Application of Quantitative Design Strategies in Pesticide Discovery 119\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eErnest L. Plummer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 119\u003c\/p\u003e \u003cp\u003eThe Selection of a Strategy 122\u003c\/p\u003e \u003cp\u003eThe Well-Designed Substituent Set 126\u003c\/p\u003e \u003cp\u003eThe Ideal Substituent Set Should Cover All Factors That Control Activity 127\u003c\/p\u003e \u003cp\u003eThe Ideal Substituent Set Should Cover the Selected Factor Space as Completely as Possible 128\u003c\/p\u003e \u003cp\u003eThe Ideal Substituent Set Should Span Orthogonal Dimensions of Parameter Space 129\u003c\/p\u003e \u003cp\u003eThe Ideal Set Should Contain the Minimum Number of Substituents Necessary to Avoid Chance Correlations and Still Meet the Desired Goal 130\u003c\/p\u003e \u003cp\u003eTarget Compounds Should Be Chosen to Preserve Synthetic Resources But Should Not Be Chosen Just Because They Are Easy to Synthesize 131\u003c\/p\u003e \u003cp\u003eThe Derivatives Must Be Stable under the Conditions of Bioevaluation 131\u003c\/p\u003e \u003cp\u003eAnalysis Strategies 132\u003c\/p\u003e \u003cp\u003eThe Topliss Tree 132\u003c\/p\u003e \u003cp\u003eFree-Wilson Analysis 135\u003c\/p\u003e \u003cp\u003eA Strategy for Lead Optimization Using Multiple Linear Regression Analysis 138\u003c\/p\u003e \u003cp\u003eChoose the Optimal Pattern for Substitution 139\u003c\/p\u003e \u003cp\u003eChoose the Factors (Parameters) That Are Likely to Be Important 142\u003c\/p\u003e \u003cp\u003eSelect a Substituent Set 143\u003c\/p\u003e \u003cp\u003eSynthesize and Submit for Biological Evaluation 152\u003c\/p\u003e \u003cp\u003ePlot Each Parameter versus Activity 154\u003c\/p\u003e \u003cp\u003eGenerate Squared Terms if Justified by the Single Parameter Plots 157\u003c\/p\u003e \u003cp\u003eRun All Combinations of the Chosen Parameters through Linear Regression Analysis to the Limits of Statistical Significance 158\u003c\/p\u003e \u003cp\u003eRepeat the Process Until the QSAR Is Stable 160\u003c\/p\u003e \u003cp\u003eSequential Simplex Optimization (SSO) 161\u003c\/p\u003e \u003cp\u003eConclusion 164\u003c\/p\u003e \u003cp\u003eReferences 165\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5. Chemometrics and Multivariate Analysis in Analytical Chemistry 169\u003cbr\u003e\u003c\/b\u003e\u003ci\u003ePeter C. Jurs\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 169\u003c\/p\u003e \u003cp\u003eResponse Surfaces, Sampling, and Optimization 170\u003c\/p\u003e \u003cp\u003eSignal Processing 173\u003c\/p\u003e \u003cp\u003ePrincipal Components Analysis and Factor Analysis 175\u003c\/p\u003e \u003cp\u003eCalibration and Mixture Analysis 178\u003c\/p\u003e \u003cp\u003eClassification and Clustering 182\u003c\/p\u003e \u003cp\u003eClassification 183\u003c\/p\u003e \u003cp\u003eClustering 184\u003c\/p\u003e \u003cp\u003eLibrary Searching 186\u003c\/p\u003e \u003cp\u003eMolecular Structure-Property Relationships 188\u003c\/p\u003e \u003cp\u003eGas Chromatographic Retention Indices for Diverse Drug Compounds 192\u003c\/p\u003e \u003cp\u003eSimulation of Carbon-13 Nuclear Magnetic Resonance Spectra of Methyl-Substituted Norbornan-2-ols 198\u003c\/p\u003e \u003cp\u003eSummary and Conclusions 207\u003c\/p\u003e \u003cp\u003eReferences 208\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6. Searching Databases of Three-Dimensional Structures 213\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eYvonne C. Martin, Mark G. Bures, and Peter Willet\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eWhy Are Such Methods Needed? 213\u003c\/p\u003e \u003cp\u003eTools for Searching Two-Dimensional Chemical Structures of Small Molecules 217\u003c\/p\u003e \u003cp\u003eComputer Representation of Two-Dimensional Chemical Structures 218\u003c\/p\u003e \u003cp\u003eSearching Files of Two-Dimensional Chemical Structures 220 Languages for Chemical Programming 222\u003c\/p\u003e \u003cp\u003eSystem Design for Chemical Information Systems 224\u003c\/p\u003e \u003cp\u003eSimilarity of Small Molecules Based on Two-Dimensional Structure 225\u003c\/p\u003e \u003cp\u003eSubstituent Effects on Molecular Properties 225\u003c\/p\u003e \u003cp\u003eTwo-Dimensional Topological Descriptors of Molecular Shape 226\u003c\/p\u003e \u003cp\u003eSimilarity of Small Molecules Based on Three-Dimensional Structure 226\u003c\/p\u003e \u003cp\u003eThree-Dimensional Similarity Based on Geometric Properties 227\u003c\/p\u003e \u003cp\u003eThree-Dimensional Similarity Based on Steric Properties 231\u003c\/p\u003e \u003cp\u003eDatabases of Three-Dimensional Structures of Molecules 234\u003c\/p\u003e \u003cp\u003eSearching Files of Three-Dimensional Structures of Small Molecules 236\u003c\/p\u003e \u003cp\u003ePrograms from the Cambridge Crystallographic Data Centre 236\u003c\/p\u003e \u003cp\u003eSearching Based Principally on Shape Properties 237\u003c\/p\u003e \u003cp\u003eStrategies Based on Screen Searching 238\u003c\/p\u003e \u003cp\u003eStrategies Based on a Substructure Specification Language 243\u003c\/p\u003e \u003cp\u003eDatabases and Searching of Multiple Three-Dimensional Pharmacophoric Patterns 248\u003c\/p\u003e \u003cp\u003eSearching Files of Three-Dimensional Protein Structures 249\u003c\/p\u003e \u003cp\u003eThe Protein Data Bank 249\u003c\/p\u003e \u003cp\u003eIdentification of Patterns of Atoms 249\u003c\/p\u003e \u003cp\u003eIdentification of Secondary Structure Motifs 252\u003c\/p\u003e \u003cp\u003eConclusions 253\u003c\/p\u003e \u003cp\u003eAppendix: Sources of Databases and Programs 255\u003c\/p\u003e \u003cp\u003eReferences 256\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7. Molecular Surfaces 265\u003cbr\u003e\u003c\/b\u003e\u003ci\u003ePaul G. Mezey\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 265\u003c\/p\u003e \u003cp\u003eMolecular Body and Molecular Surface 266\u003c\/p\u003e \u003cp\u003eClassical Models for Molecular Surfaces: Hard Spheres and van der Waals Surfaces (VDWSs) 267\u003c\/p\u003e \u003cp\u003eElectron Density Contour Surfaces 269\u003c\/p\u003e \u003cp\u003eThe Density Domain Approach to Chemical Bonding (DDA) 271\u003c\/p\u003e \u003cp\u003eMolecular Electrostatic Potential 274\u003c\/p\u003e \u003cp\u003eMolecular Orbitals 276\u003c\/p\u003e \u003cp\u003eSolvent Accessible Surfaces 278\u003c\/p\u003e \u003cp\u003eUnion Surfaces 279\u003c\/p\u003e \u003cp\u003eInterpenetration of Molecular Contour Surfaces 281\u003c\/p\u003e \u003cp\u003eShape Analysis of Molecular Surfaces 282\u003c\/p\u003e \u003cp\u003eConclusions 288\u003c\/p\u003e \u003cp\u003eReferences 289\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8. Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy\u003c\/b\u003e \u003cb\u003ePeturbation Methods 295\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eTerry P. Lybrand\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 295\u003c\/p\u003e \u003cp\u003eModels 296\u003c\/p\u003e \u003cp\u003eMethods 297\u003c\/p\u003e \u003cp\u003eEnergy Minimization 298\u003c\/p\u003e \u003cp\u003eNormal Mode Analysis 298\u003c\/p\u003e \u003cp\u003eMonte Carlo 299\u003c\/p\u003e \u003cp\u003eMolecular Dynamics 300\u003c\/p\u003e \u003cp\u003eFree Energy Pertubation Methods 308\u003c\/p\u003e \u003cp\u003eSummary 314\u003c\/p\u003e \u003cp\u003eReferences 315\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9. Aspects of Molecular Modeling 321\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eDonald B. Boyd\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eIntroduction 321\u003c\/p\u003e \u003cp\u003eQuantum Mechanics 323\u003c\/p\u003e \u003cp\u003eWhy Use Quantum Mechanics? 323\u003c\/p\u003e \u003cp\u003eTheory 325\u003c\/p\u003e \u003cp\u003eApproximations 326\u003c\/p\u003e \u003cp\u003eComparison of Ab Initio and Semiempirical MO Methods 328\u003c\/p\u003e \u003cp\u003eInput 329\u003c\/p\u003e \u003cp\u003eOutput 331\u003c\/p\u003e \u003cp\u003eBasis Sets for Ab Initio Calculations 332\u003c\/p\u003e \u003cp\u003eCaveats on Basis Sets 334\u003c\/p\u003e \u003cp\u003ePost-Hartree-Fock Treatments 334\u003c\/p\u003e \u003cp\u003eSelection of an MO Method 336\u003c\/p\u003e \u003cp\u003eNumerical Sensitivity of Geometry Optimization Procedures 337\u003c\/p\u003e \u003cp\u003eQuality of Results from Quantum Mechanical Methods 339\u003c\/p\u003e \u003cp\u003eInformation from X-Ray Databases for Molecular Modeling 341\u003c\/p\u003e \u003cp\u003eStandard Geometries 345\u003c\/p\u003e \u003cp\u003eDistance Geometry 345\u003c\/p\u003e \u003cp\u003eSummary 348\u003c\/p\u003e \u003cp\u003eReferences 351\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10. Successes of Computer-Assisted Molecular Design 355\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eDonald B. Boyd\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eLevels of Success 355\u003c\/p\u003e \u003cp\u003eNorfloxacin 359\u003c\/p\u003e \u003cp\u003eMetamitron 360\u003c\/p\u003e \u003cp\u003eBromobutide 361\u003c\/p\u003e \u003cp\u003eMyclobutanil 362\u003c\/p\u003e \u003cp\u003eConclusion 364\u003c\/p\u003e \u003cp\u003eReferences 365\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11. Perspectives on Ab Initio Calculations 373\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eErnest R. Davidson\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003eAtomic Orbitals Do Not Work 375\u003c\/p\u003e \u003cp\u003eThe Error in 'P Is Largest Where 'P Is Largest 376\u003c\/p\u003e \u003cp\u003eThe Number of Electron Pairs Is N(N - l)\/2 377\u003c\/p\u003e \u003cp\u003eThe Computer Cost, at Fixed Accuracy, Grows Like N! 378\u003c\/p\u003e \u003cp\u003eComputers Do Not Solve Problems, People Do 379\u003c\/p\u003e \u003cp\u003e\u003cb\u003eAppendix: Compendium of Software for Molecular Modeling 383\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eDonald B. Boyd\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003ePersonal Computers 384\u003c\/p\u003e \u003cp\u003eMinicomputers-Superminicomputers-Workstations 387\u003c\/p\u003e \u003cp\u003eSupercomputers 392\u003c\/p\u003e \u003cp\u003eSubject Index 393\u003c\/p\u003e\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Chemistry [\u003ca title=\"See our other books on Chemistry\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Chemistry%20%5BPN%5D%22\"\u003ePN\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Wiley-VCH","offers":[{"title":"Brand New","offer_id":52286286659864,"sku":"9780471187288","price":276.95,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/files\/9780471187288.jpg?v=1781548770","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/reviews-in-computational-chemistry-volume-1-hardback-9780471187288","provider":"Freshly Printed Books","version":"1.0","type":"link"}