Molecular mechanics and conformational analysis in drug design:
Gespeichert in:
| 1. Verfasser: | |
|---|---|
| Format: | Buch |
| Sprache: | English |
| Veröffentlicht: |
Oxford [u.a.]
Blackwell Science
1999
|
| Ausgabe: | 1. publ. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | Includes bibliographical references and index |
| Beschreibung: | viii, 168 S. Ill. (some col.) : 25 cm |
| ISBN: | 0632052899 |
Internformat
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| 245 | 1 | 0 | |a Molecular mechanics and conformational analysis in drug design |c G. M. Keserü ; I. Kolossváry |
| 250 | |a 1. publ. | ||
| 264 | 1 | |a Oxford [u.a.] |b Blackwell Science |c 1999 | |
| 300 | |a viii, 168 S. |b Ill. (some col.) : 25 cm | ||
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| 650 | 4 | |a Drug Design | |
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Datensatz im Suchindex
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| adam_text | MOLECULAR MECHANICS AND CONFORMATIONAL ANALYSIS IN DRUG DESIGN G.M.
KESERII PHD I. KOLOSSVARY PHD DEPARTMENT OF CHEMICAL INFORMATION
TECHNOLOGY TECHNICAL UNIVERSITY OF BUDAPEST B BLACKWELL SCIENCE CONTENTS
FOREWORD VI 1 METHODOLOGY 1 1.1 INTRODUCTION 1 1.2 GENERAL DESCRIPTION
OF FORCE FIELD EQUATIONS 1 1.2.1 THE POTENTIAL ENERGY SURFACE 1 1.2.2
VIBRATIONAL ANALYSIS FORCE FIELDS 3 1.3 MOLECULAR MECHANICS FORCE FIELDS
8 1.3.1 BONDING INTERACTIONS 8 1.3.2 NON-BONDING INTERACTIONS 11 1.3.3
MIXED TERMS 15 16 16 19 19 19 25 28 31 32 34 35 39 42 PARAMETERISATION
45 3.1 INTRODUCTION 45 3.2 SIMILARITY-BASED PARAMETERISATION 47 3.3
PARAMETERISATION BASED ON AB INITIO CALCULATIONS 47 3.3.1
PARAMETERISATION OF BONDING INTERACTIONS 48 3.3.2 PARAMETERISATION OF
NON-BONDING INTERACTIONS 52 1.4 1.5 SUMMARY REFERENCES MOLECULAR
MECHANICS FORCE FIELDS 2.1 2.2 2.3 2.4 2.5 2.6 2.7 2.8 2.9 2.10
INTRODUCTION MM2/MM3/MM4 FORCE FIELDS CFF93 FORCE FIELD AMBER FORCE
FIELD CHARMM (BIO+) FORCE FIELD OPLS FORCE FIELD ECEPP FORCE FIELD THE
MERCK FORCE FIELD (MMFF94) SUMMARY REFERENCES IV CONTENTS 3.4 3.5 A
PRACTICAL GUIDE TO PARAMETERISATION REFERENCES 4 SOLVATION EFFECTS IN
MOLECULAR MECHANICS 4.1 4.2 4.3 4.4 4.5 INTRODUCTION MOLECULAR SOLVENT
MODELS CONTINUUM SOLVENT MODELS 4.3.1 SURFACE AREA BASED METHODS 4.3.2
POISSON-BOLTZMANN EQUATION 4.3.3 THE GB/SA CONTINUUM MODEL COMPARISON OF
SOLVATION MODELS REFERENCES 5 ENERGY MINIMISATION 5.1 5.2 5.3 5.4
INTRODUCTION MINIMISATION TECHNIQUES 5.2.1 SIMPLEX METHOD 5.2.2 MODIFIED
SIMPLEX METHOD 5.2.3 LINE SEARCHING 5.2.4 STEEPEST DESCENT MINIMISATION
5.2.5 CONJUGATE GRADIENT MINIMISATION 5.2.6 FULL-MATRIX NEWTON-RAPHSON
MINIMISATION 5.2.7 BLOCK-DIAGONAL NEWTON-RAPHSON MINIMISATION 5.2.8
QUASI-NEWTON METHODS 5.2.9 TRUNCATED-NEWTON CONJUGATE GRADIENT
MINIMISATION 5.2.10 COMPARATIVE ANALYSIS 5.2.11 THE SINGULARITY ISSUE
5.2.12 CONSTRAINED ENERGY MINIMISATION SADDLE POINT SEARCH 5.3.1
MODE-FOLLOWING 5.3.2 CERJAN-MILLER ALGORITHM REFERENCES 6 CONFORMATIONAL
ANALYSIS 6.1 6.2 6.3 INTRODUCTION APPROACHES FOR CONFORMATIONAL
SEARCHING 6.2.1 GRID SEARCH 6.2.2 MONTE CARLO SEARCH SPECIAL CASES 6.3.1
GLOBAL MINIMUM SEARCH 6.3.2 MACROCYCLIC STRUCTURES 57 60 63 63 65 67 67
69 71 73 77 78 78 79 79 80 81 82 84 86 87 88 89 91 94 95 96 96 103 104
106 106 110 110 111 117 117 119 CONTENTS 6.3.3 COMPLEXES AND DOCKING 120
6.3.4 SYMMETRY AND CONSTRAINTS 125 6.4 REFERENCES 126 7 BINDING FREE
ENERGY CALCULATION 128 7.1 INTRODUCTION 128 7.2 DIRECT CALCULATION OF
THE BINDING FREE ENERGY OF MOLECULAR COMPLEXES 131 7.2.1
MULTIDIMENSIONAL MONTE CARLO INTEGRATION 132 7.2.2 THE MINTA METHOD 133
7.2.3 MINTA TEST CALCULATION 135 7.3 APPENDIX TO CHAPTER 7 137 7.3.1
INTRODUCTION 137 7.3.2 THE THERMODYNAMIC CYCLE 138 7.3.3 COMPUTATIONAL
METHODS 139 7.4 REFERENCES 144 8 A CASE STUDY IN BIOMOLECULAR MODELLING
147 8.1 INTRODUCTION 147 8.2 CONFORMATIONAL ANALYSIS OF
SUBSTRATE-MACROMOLECULE COMPLEXES 149 8.3 IMPROVED STRATEGY FOR THE
EVALUATION OF LOW-ENERGY BINDING MODES 156 8.4 REFERENCES 162 INDEX 165
|
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| callnumber-subject | RS - Pharmacy |
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| dewey-full | 615/.19 |
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| dewey-ones | 615 - Pharmacology and therapeutics |
| dewey-raw | 615/.19 |
| dewey-search | 615/.19 |
| dewey-sort | 3615 219 |
| dewey-tens | 610 - Medicine and health |
| discipline | Chemie / Pharmazie Medizin |
| edition | 1. publ. |
| format | Book |
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| illustrated | Illustrated |
| indexdate | 2024-07-09T20:03:37Z |
| institution | BVB |
| isbn | 0632052899 |
| language | English |
| lccn | 98042144 |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-013007190 |
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| physical | viii, 168 S. Ill. (some col.) : 25 cm |
| publishDate | 1999 |
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| publisher | Blackwell Science |
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| spelling | Keserü, G. M. Verfasser aut Molecular mechanics and conformational analysis in drug design G. M. Keserü ; I. Kolossváry 1. publ. Oxford [u.a.] Blackwell Science 1999 viii, 168 S. Ill. (some col.) : 25 cm txt rdacontent n rdamedia nc rdacarrier Includes bibliographical references and index Conformational analysis Drug Design Drugs Conformation Drugs Design Models, Molecular Molecular Conformation Molecular dynamics Kolossváry, I. Sonstige oth GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=013007190&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Keserü, G. M. Molecular mechanics and conformational analysis in drug design Conformational analysis Drug Design Drugs Conformation Drugs Design Models, Molecular Molecular Conformation Molecular dynamics |
| title | Molecular mechanics and conformational analysis in drug design |
| title_auth | Molecular mechanics and conformational analysis in drug design |
| title_exact_search | Molecular mechanics and conformational analysis in drug design |
| title_full | Molecular mechanics and conformational analysis in drug design G. M. Keserü ; I. Kolossváry |
| title_fullStr | Molecular mechanics and conformational analysis in drug design G. M. Keserü ; I. Kolossváry |
| title_full_unstemmed | Molecular mechanics and conformational analysis in drug design G. M. Keserü ; I. Kolossváry |
| title_short | Molecular mechanics and conformational analysis in drug design |
| title_sort | molecular mechanics and conformational analysis in drug design |
| topic | Conformational analysis Drug Design Drugs Conformation Drugs Design Models, Molecular Molecular Conformation Molecular dynamics |
| topic_facet | Conformational analysis Drug Design Drugs Conformation Drugs Design Models, Molecular Molecular Conformation Molecular dynamics |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=013007190&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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