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Author Lipkowitz, Kenny B
Title Reviews in Computational Chemistry
Imprint Hoboken : John Wiley & Sons, Incorporated, 1990
book jacket
Edition 1st ed
Descript 1 online resource (443 pages)
text txt rdacontent
computer c rdamedia
online resource cr rdacarrier
Series Reviews in Computational Chemistry Ser. ; v.1
Reviews in Computational Chemistry Ser
Note Reviews in Computational Chemistry -- Contents -- Basis Sets for Ab Initio Molecular Orbital Calculations and Intermolecular Interactions -- Introduction -- Some Terminology -- Gaussian Compared to Exponential Functions -- Contracted Gaussians -- Polarization Functions -- Complete Sets -- The Basis Set Superposition Error -- Choosing a Basis Set -- Molecular Geometries -- Energy Differences -- One-Electron Properties -- In-Depth Discussion -- Sources of Gaussian Primitives and Contraction Coefficients -- Even-Tempered Gaussians -- Well-Tempered Gaussians -- MINI-i, MIDI-i and MAXI-i etc. -- Still Others -- Atomic Natural Orbitals -- Functions for Augmenting Basis Sets -- Weak Interactions -- Conclusion -- References -- Semiempirical Molecular Orbital Methods -- Introduction -- History of Semiempirical Methods -- Complete Neglect of Differential Overlap -- Complete Neglect of Differential Overlap Version 2 -- Intermediate Neglect of Differential Overlap -- Neglect of Diatomic Differential Overlap (NDDO) -- Modified Neglect of Diatomic Overlap -- Austin Model 1 -- Parametric Method Number 3 -- Self-consistent Field Convergers -- Strong and Weak Points of NDDO Semiempirical Methods -- MIND0/3 -- MNDO, AM1, and PM3 -- Theoretical Experiments -- Stationary Points -- General Procedure for Characterizing a Reaction -- Reaction Path -- Time-Dependent Phenomena -- Future of Semiempirical Methods -- Summary -- References -- Properties of Molecules by Direct Calculation -- Introduction -- Overview of Quantum Mechanical Properties -- Correspondence between Energy Derivatives and Properties -- Differentiation of the Schrodinger Equation -- The Development of Methods for Property Determinations -- Semiempirical Approaches -- Ab Initio Methods -- Detailed View of Ab Initio Methods -- Hamiltonians and Operators
Computational Organization of the Differentiation Process -- Derivatives of Electronic Wavefunctions -- Local Space Concepts for Extended Systems -- Vibrations and Rotations -- Direct Property Calculations -- Electrical Properties -- Magnetic Properties -- Force Constants -- Transition Probabilities and Optical Properties -- Summary -- References -- The Application of Quantitative Design Strategies in Pesticide Discovery -- Introduction -- The Selection of a Strategy -- The Well-Designed Substituent Set -- The Ideal Substituent Set Should Cover All Factors That Control Activity -- The Ideal Substituent Set Should Cover the Selected Factor Space as Completely as Possible -- The Ideal Substituent Set Should Span Orthogonal Dimensions of Parameter Space -- The Ideal Set Should Contain the Minimum Number of Substituents Necessary to Avoid Chance Correlations and Still Meet the Desired Goal -- Target Compounds Should Be Chosen to Preserve Synthetic Resources But Should Not Be Chosen Just Because They Are Easy to Synthesize -- The Derivatives Must Be Stable under the Conditions of Bioevaluation -- Analysis Strategies -- The Topliss Tree -- Free-Wilson Analysis -- A Strategy for Lead Optimization Using Multiple Linear Regression Analysis -- Choose the Optimal Pattern for Substitution -- Choose the Factors (Parameters) That Are Likely to Be Important -- Select a Substituent Set -- Synthesize and Submit for Biological Evaluation -- Plot Each Parameter versus Activity -- Generate Squared Terms if Justified by the Single Parameter Plots -- Run All Combinations of the Chosen Parameters through Linear Regression Analysis to the Limits of Statistical Significance -- Repeat the Process Until the QSAR Is Stable -- Sequential Simplex Optimization (SSO) -- Conclusion -- References -- Chemometrics and Multivariate Analysis in Analytical Chemistry -- Introduction
Response Surfaces, Sampling, and Optimization -- Signal Processing -- Principal Components Analysis and Factor Analysis -- Calibration and Mixture Analysis -- Classification and Clustering -- Classification -- Clustering -- Library Searching -- Molecular Structure-Property Relationships -- Gas Chromatographic Retention Indices for Diverse Drug Compounds -- Simulation of Carbon-13 Nuclear Magnetic Resonance Spectra of Methyl-Substituted Norbornan-2-ols -- Summary and Conclusions -- References -- Searching Databases of Three-Dimensional Structures -- Why Are Such Methods Needed? -- Tools for Searching Two-Dimensional Chemical Structures of Small Molecules -- Computer Representation of Two-Dimensional Chemical Structures -- Searching Files of Two-Dimensional Chemical Structures -- Languages for Chemical Programming -- System Design for Chemical Information Systems -- Similarity of Small Molecules Based on Two-Dimensional Structure -- Substituent Effects on Molecular Properties -- Two-Dimensional Topological Descriptors of Molecular Shape -- Similarity of Small Molecules Based on Three-Dimensional Structure -- Three-Dimensional Similarity Based on Geometric Properties -- Three-Dimensional Similarity Based on Steric Properties -- Databases of Three-Dimensional Structures of Molecules -- Searching Files of Three-Dimensional Structures of Small Molecules -- Programs from the Cambridge Crystallographic Data Centre -- Searching Based Principally on Shape Properties -- Strategies Based on Screen Searching -- Strategies Based on a Substructure Specification Language -- Databases and Searching of Multiple Three-Dimensional Pharmacophoric Patterns -- Searching Files of Three-Dimensional Protein Structures -- The Protein Data Bank -- Identification of Patterns of Atoms -- Identification of Secondary Structure Motifs -- Conclusions
Appendix: Sources of Databases and Programs -- References -- Molecular Surfaces -- Introduction -- Molecular Body and Molecular Surface -- Classical Models for Molecular Surfaces: Hard Spheres and van der Waals Surfaces (VDWSs) -- Electron Density Contour Surfaces -- The Density Domain Approach to Chemical Bonding (DDA) -- Molecular Electrostatic Potential -- Molecular Orbitals -- Solvent Accessible Surfaces -- Union Surfaces -- Interpenetration of Molecular Contour Surfaces -- Shape Analysis of Molecular Surfaces -- Conclusions -- References -- Computer Simulation of Biomolecular Systems Using Molecular Dynamics and Free Energy Peturbation Methods -- Introduction -- Models -- Methods -- Energy Minimization -- Normal Mode Analysis -- Monte Carlo -- Molecular Dynamics -- Free Energy Pertubation Methods -- Summary -- References -- Aspects of Molecular Modeling -- Introduction -- Quantum Mechanics -- Why Use Quantum Mechanics? -- Theory -- Approximations -- Comparison of Ab lnitio and Semiempirical MO Methods -- Input -- output -- Basis Sets for Ab lnitio Calculations -- Caveats on Basis Sets -- Post-Hartree-Fock Treatments -- Selection of an MO Method -- Numerical Sensitivity of Geometry Optimization Procedures -- Quality of Results from Quantum Mechanical Methods -- Information from X-Ray Databases for Molecular Modeling -- Standard Geometries -- Distance Geometry -- Summary -- References -- Successes of Computer-Assisted Molecular Design -- Levels of Success -- Norfloxacin -- Metamitron -- Bromobutide -- Myclobutanil -- Conclusion -- References -- Perspectives on Ab Initio Calculations -- Atomic Orbitals Do Not Work -- The Error in Is Largest Where Is Largest -- The Number of Electron Pairs Is N(N - 1)/2 -- The Computer Cost, at Fixed Accuracy, Grows Like N! -- Computers Do Not Solve Problems, People Do
Appendix: Compendium of Software for Molecular Modeling -- Personal Computers -- Minicomputers-Superminicomputers- Workstations -- Supercomputers -- Subject Index
This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling
Description based on publisher supplied metadata and other sources
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2020. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries
Link Print version: Lipkowitz, Kenny B. Reviews in Computational Chemistry Hoboken : John Wiley & Sons, Incorporated,c1990 9780470125786
Subject Chemistry -- Data processing.;Chemistry -- Mathematics
Electronic books
Alt Author Boyd, Donald B
Lipkowitz, Kenny B
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