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Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
| Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young |
| Autore | Young David C. <1964-> |
| Pubbl/distr/stampa | New York, : Wiley, c2001 |
| Descrizione fisica | 1 online resource (408 p.) |
| Disciplina |
542.85
542/.85 |
| Soggetto topico |
Chemistry - Computer simulation
Chemistry - Data processing Chemistry - Mathematics |
| Soggetto genere / forma | Electronic books. |
| ISBN |
1-280-54168-7
9786610541683 0-470-88008-2 0-471-45843-0 0-471-22065-5 |
| Formato | Materiale a stampa  |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields 6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule 9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules 12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography 14. The Importance of Symmetry |
| Record Nr. | UNINA-9910143194903321 |
Young David C. <1964->
|
||
| New York, : Wiley, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young
| Computational chemistry [[electronic resource] ] : a practical guide for applying techniques to real-world problems / / David C. Young |
| Autore | Young David C. <1964-> |
| Pubbl/distr/stampa | New York, : Wiley, c2001 |
| Descrizione fisica | 1 online resource (408 p.) |
| Disciplina |
542.85
542/.85 |
| Soggetto topico |
Chemistry - Computer simulation
Chemistry - Data processing Chemistry - Mathematics |
| ISBN |
1-280-54168-7
9786610541683 0-470-88008-2 0-471-45843-0 0-471-22065-5 |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
CONTENTS; PREFACE; ACKNOWLEDGMENTS; SYMBOLS USED IN THIS BOOK; 1. Introduction; 1.1 Models, Approximations, and Reality; 1.2 How Computational Chemistry Is Used; Bibliography; Part I. BASIC TOPICS; 2. Fundamental Principles; 2.1 Energy; 2.2 Electrostatics; 2.3 Atomic Units; 2.4 Thermodynamics; 2.5 Quantum Mechanics; 2.6 Statistical Mechanics; Bibliography; 3. Ab initio Methods; 3.1 Hartree-Fock Approximation; 3.2 Correlation; 3.3 Möller-Plesset Perturbation Theory; 3.4 Configuration Interaction; 3.5 Multi-configurational Self-consistent Field; 3.6 Multi-reference Configuration Interaction
3.7 Coupled Cluster3.8 Quantum Monte Carlo Methods; 3.9 Natural Orbitals; 3.10 Conclusions; Bibliography; 4. Semiempirical Methods; 4.1 Hückel; 4.2 Extended Hückel; 4.3 PPP; 4.4 CNDO; 4.5 MINDO; 4.6 MNDO; 4.7 INDO; 4.8 ZINDO; 4.9 SINDO1; 4.10 PRDDO; 4.11 AMI; 4.12 PM3; 4.13 PM3/TM; 4.14 Fenske-Hall Method; 4.15 TNDO; 4.16 SAM1; 4.17 Gaussian Theory; 4.18 Recommendations; Bibliography; 5. Density Functional Theory; 5.1 Basic Theory; 5.2 Linear Scaling Techniques; 5.3 Practical Considerations; 5.4 Recommendations; Bibliography; 6. Molecular Mechanics; 6.1 Basic Theory; 6.2 Existing Force Fields 6.3 Practical Considerations6.4 Recommendations; Bibliography; 7. Molecular Dynamics and Monte Carlo Simulations; 7.1 Molecular Dynamics; 7.2 Monte Carlo Simulations; 7.3 Simulation of Molecules; 7.4 Simulation of Liquids; 7.5 Practical Considerations; Bibliography; 8. Predicting Molecular Geometry; 8.1 Specifying Molecular Geometry; 8.2 Building the Geometry; 8.3 Coordinate Space for Optimization; 8.4 Optimization Algorithm; 8.5 Level of Theory; 8.6 Recommendations; Bibliography; 9. Constructing a Z-Matrix; 9.1 Z-Matrix for a Diatomic Molecule; 9.2 Z-Matrix for a Polyatomic Molecule 9.3 Linear Molecules9.4 Ring Systems; Bibliography; 10. Using Existing Basis Sets; 10.1 Contraction Schemes; 10.2 Notation; 10.3 Treating Core Electrons; 10.4 Common Basis Sets; 10.5 Studies Comparing Results; Bibliography; 11. Molecular Vibrations; 11.1 Harmonic Oscillator Approximation; 11.2 Anharmonic Frequencies; 11.3 Peak Intensities; 11.4 Zero-point Energies and Thermodynamic Corrections; 11.5 Recommendations; Bibliography; 12. Population Analysis; 12.1 Mulliken Population Analysis; 12.2 Löwdin Population Analysis; 12.3 Natural Bond-Order Analysis; 12.4 Atoms in Molecules 12.5 Electrostatic Charges12.6 Charges from Structure Only; 12.7 Recommendations; Bibliography; 13. Other Chemical Properties; 13.1 Methods for Computing Properties; 13.2 Multipole Moments; 13.3 Fermi Contact Density; 13.4 Electronic Spatial Extent and Molecular Volume; 13.5 Electron Affinity and lonization Potential; 13.6 Hyperfine Coupling; 13.7 Dielectric Constant; 13.8 Optical Activity; 13.9 Biological Activity; 13.10 Boiling Point and Melting Point; 13.11 Surface Tension; 13.12 Vapor Pressure; 13.13 Solubility; 13.14 Diffusivity; 13.15 Visualization; 13.16 Conclusions; Bibliography 14. The Importance of Symmetry |
| Record Nr. | UNINA-9910830176203321 |
|
Young David C. <1964->
|
||
| New York, : Wiley, c2001 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||
Computational drug design : a guide for computational and medicinal chemists / / David C. Young
| Computational drug design : a guide for computational and medicinal chemists / / David C. Young |
| Autore | Young David C. <1964-> |
| Edizione | [1st ed.] |
| Pubbl/distr/stampa | Hoboken, N.J. : , : John Wiley & Sons, , 2009 |
| Descrizione fisica | 1 online resource (xxxvi, 307 pages) : illustrations |
| Disciplina | 615/.190285 |
| Soggetto topico |
Drugs - Design - Mathematical models
Drugs - Design - Data processing |
| ISBN |
1-282-26783-3
9786612267833 0-470-45185-8 0-470-45184-X |
| Formato | Materiale a stampa |
| Livello bibliografico | Monografia |
| Lingua di pubblicazione | eng |
| Nota di contenuto |
COMPUTATIONAL DRUG DESIGN; CONTENTS; PREFACE; ACKNOWLEDGMENTS; ABOUT THE AUTHOR; SYMBOLS USED IN THIS BOOK; BOOK ABSTRACT; 1 Introduction; 1.1 A Difficult Problem; 1.2 An Expensive Problem; 1.3 Where Computational Techniques are Used; Bibliography; PART I THE DRUG DESIGN PROCESS; 2 Properties that Make a Molecule a Good Drug; 2.1 Compound Testing; 2.1.1 Biochemical Assays; 2.1.2 Cell-Based Assays; 2.1.3 Animal Testing; 2.1.4 Human Clinical Trials; 2.2 Molecular Structure; 2.2.1 Activity; 2.2.2 Bioavailability and Toxicity; 2.2.3 Drug Side Effects; 2.2.4 Multiple Drug Interactions
2.3 Metrics for Drug-Likeness; 2.4 Exceptions to the Rules; Bibliography; 3 Target Identification; 3.1 Primary Sequence and Metabolic Pathway; 3.2 Crystallography; 3.3 2D NMR; 3.4 Homology Models; 3.5 Protein Folding; Bibliography; 4 Target Characterization; 4.1 Analysis of Target Mechanism; 4.1.1 Kinetics and Crystallography; 4.1.2 Automated Crevice Detection; 4.1.3 Transition Structures and Reaction Coordinates; 4.1.4 Molecular Dynamics Simulations; 4.2 Where the Target is Expressed; 4.3 Pharmacophore Identification; 4.4 Choosing an Inhibitor Mechanism; Bibliography 5 The Drug Design Process for a Known Protein Target; 5.1 The Structure-Based Design Process; 5.2 Initial Hits; 5.3 Compound Refinement; 5.4 ADMET; 5.5 Drug Resistance; Bibliography; 6 The Drug Design Process for an Unknown Target; 6.1 The Ligand-Based Design Process; 6.2 Initial Hits; 6.3 Compound Refinement; 6.4 ADMET; Bibliography; 7 Drug Design for Other Targets; 7.1 DNA Binding; 7.2 RNA as a Target; 7.3 Allosteric Sites; 7.4 Receptor Targets; 7.5 Steroids; 7.6 Targets inside Cells; 7.7 Targets within the Central Nervous System; 7.8 Irreversibly Binding Inhibitors 7.9 Upregulating Target Activity; Bibliography; 8 Compound Library Design; 8.1 Targeted Libraries versus Diverse Libraries; 8.2 From Fragments versus from Reactions; 8.3 Non-Enumerative Techniques; 8.4 Drug-Likeness and Synthetic Accessibility; 8.5 Analyzing Chemical Diversity and Spanning known Chemistries; 8.6 Compound Selection Techniques; Bibliography; PART II COMPUTATIONAL TOOLS AND TECHNIQUES; 9 Homology Model Building; 9.1 How much Similarity is Enough?; 9.2 Steps for Building a Homology Model; 9.2.1 Step 1: Template Identification 9.2.2 Step 2: Alignment between the Unknown and the Template; 9.2.3 Step 3: Manual Adjustments to the Alignment; 9.2.4 Step 4: Replace Template Side Chains with Model Side Chains; 9.2.5 Step 5: Adjust Model for Insertions and Deletions; 9.2.6 Step 6: Optimization of the Model; 9.2.7 Step 7: Model Validation; 9.2.8 Step 8: If Errors are Found, Iterate Back to Previous Steps; 9.3 Reliability of Results; Bibliography; 10 Molecular Mechanics; 10.1 A Really Brief Introduction to Molecular Mechanics; 10.2 Force Fields for Drug Design; Bibliography; 11 Protein Folding; 11.1 The Difficulty of the Problem |
| Record Nr. | UNINA-9910145814603321 |
|
Young David C. <1964->
|
||
| Hoboken, N.J. : , : John Wiley & Sons, , 2009 | ||
| Materiale a stampa | ||
| Lo trovi qui: Univ. Federico II | ||
| ||