Principles of molecular recognition:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
London u.a.
Blackie
1993
|
| Ausgabe: | 1. ed. |
| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XI, 200 S. Ill., graph. Darst. |
| ISBN: | 0751401250 |
Internformat
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| 245 | 1 | 0 | |a Principles of molecular recognition |c ed. by A. D. Buckingham .. |
| 250 | |a 1. ed. | ||
| 264 | 1 | |a London u.a. |b Blackie |c 1993 | |
| 300 | |a XI, 200 S. |b Ill., graph. Darst. | ||
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Datensatz im Suchindex
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|---|---|
| adam_text | JPrinciples of
Molecular Recognition
Edited by
A D BUCKINGHAM
Department of Chemistry
University of Cambridge
A C LEGON and S M ROBERTS
Department of Chemistry
University of Exeter
BLACKIE ACADEMIC amp; PROFESSIONAL
An Imprint of Chapman amp; Hall
London • Glasgow • New York • Tokyo • Melbourne • Madras
Contents
Preface v
Contributors vii
1 Intermolecular forces 1
A D BUCKINGHAM
1 1 Introduction 1
1 2 The Born-Oppenheimer approximation 2
1 3 Molecules and forces 3
1 4 The hydrophobic effect 4
1 5 Classification of intermolecular forces 6
151 Electrostatic energy 6
152 Induction energy 7
153 Dispersion energy 8
154 Resonance energy 8
155 Magnetic interactions 9
156 Short-range interactions 9
1 6 Vibrational contributions to intermolecular forces 10
1 7 Magnitudes of contributions to the interaction energy 11
1 8 Forces between macroscopic bodies 12
1 9 The effect of a medium 12
1 10 The hydrogen bond 14
References 15
2 Molecular recognition involving small gas-phase molecules 17
A C LEGON and D J MILLEN
2 1 Introduction 17
2 2 How to determine the angular geometry and strength of intermolecular binding
for an isolated dimer 18
2 3 Empirical observations about angular geometries in the series B • • • HX 22
2 4 An electrostatic model for the hydrogen bond interaction: the Buckingham-
Fowler model 25
2 5 The electrostatic model and non-bonding electron pairs 26
26A point-charge representation of non-bonding electron pairs 31
2 7 Isomerism in weakly bound dimers: incipient molecular recognition 36
2 8 Dimers with two interaction sites 39
2 9 Consequences of the rules for angular geometries in the solid state 41
References 41
3 Spectroscopic studies of solvents and solvation 43
MCR SYMONS
3 1 Introduction 43
311 History 43
X CONTENTS
3 2 Background 44
321 Hydrogen bonding 44
322 Hydrophobic bonding 46
323 Comments on some common solvent systems 47
3 3 Ultraviolet spectroscopy 48
331 Neutral solutes 48
332 Ions • 49
3 4 ESR spectroscopy 51
341 ESR studies of ion pairing 51
342 Solvation of aromatic nitro-anions 54
343 Solvation of neutral nitroxides 55
344 Gain and loss of solvation 56
3 5 Nuclear magnetic resonance studies 57
351 Solute shifts 57
352 Use of HNMR shifts to study solvation of ions 59
353 Relaxation studies 59
3 6 Vibrational chromophoric probes 60
361 Triethylphosphine oxide 61
362 Cyanomethane 64
363 Acetone 65
3 7 Near infrared studies 66
371 Free OH groups 66
372 Some consequences of the free-group postulate 68
373 Use of overtone infrared (NIR) to study solvation of ions 71
3 8 Use of results from vibrational spectroscopy to interpret magnetic
resonance data 72
381 NMR shifts 73
382 ESR data 75
383 Why are solvation numbers for solutes greater in water than in
other protic solvents? 75
3 9 Solvation in biological systems 75
391 Solvation changes 76
392 NMR spectroscopy 76
393 Solvation of small biomolecules 76
References 76
4 Origins of enantioselectivity in catalytic asymmetric synthesis 79
J M BROWN, P J GUIRY and A WIENAND
4 1 Introduction 79
4 2 Homogeneous hydrogenation with rhodium complexes 80
421 Catalytic kinetic resolution and directed hydrogenation 84
4 3 Hydrogenation with ruthenium complexes 87
4 4 Carbon-carbon bond formation through cross-coupling 96
4 5 Carbon-carbon bond formation through allylic alkylation 103
References 106
5 Molecular recognition in the catalytic action of metallo-enzymes 108
J AQVIST and A WARSHEL
5 1 Introduction 108
5 2 Methods for simulating reactions in enzymes and solution 110
521 Molecular orbital approach 110
522 The EVB model 112
5 3 Application to the staphylococcal nuclease reaction 116
531 Free energy profile for the SNase reaction 118
532 Effects of metal ion substitutions 123
CONTENTS XI
5 4 Concluding remarks 134
Acknowledgements 135
References 135
6 Drug discovery 137
J SAUNDERS
6 1 Introduction 137
6 2 Receptors as targets for drug design 139
621 Alzheimer s disease and the muscarinic receptor 141
622 Angiotensin-II antagonists in hypertension 145
6 3 Enzymes as targets for drug design 151
631 HIV protease inhibitors as anti-AIDS drugs 152
632 Emphysema and elastase 159
6 4 Drug discovery by screening: concluding remarks 164
Acknowledgements 165
References 165
7 Time scales and fluctuations of protein dynamics: metmyoglobin
in aqueous solution 168
L A FINDSEN, S SUBRAMANIAN, V LOUNNAS and
B M PETTITT
7 1 Introduction 168
7 2 Methods 170
7 3 Spatial and temporal fluctuations 171
731 The approach to equilibrium 171
732 Structure and dynamics 180
7 4 Conclusions 191
Acknowledgements 192
References 192
Index 195
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| indexdate | 2024-07-09T17:18:42Z |
| institution | BVB |
| isbn | 0751401250 |
| language | English |
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| physical | XI, 200 S. Ill., graph. Darst. |
| publishDate | 1993 |
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| spelling | Principles of molecular recognition ed. by A. D. Buckingham .. 1. ed. London u.a. Blackie 1993 XI, 200 S. Ill., graph. Darst. txt rdacontent n rdamedia nc rdacarrier Molecular recognition gtt Molecular recognition Molekulare Erkennung (DE-588)4243520-1 gnd rswk-swf Molekulare Erkennung (DE-588)4243520-1 s DE-604 Buckingham, A. D. 1930- Sonstige (DE-588)121357864 oth HEBIS Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=005514472&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Principles of molecular recognition Molecular recognition gtt Molecular recognition Molekulare Erkennung (DE-588)4243520-1 gnd |
| subject_GND | (DE-588)4243520-1 |
| title | Principles of molecular recognition |
| title_auth | Principles of molecular recognition |
| title_exact_search | Principles of molecular recognition |
| title_full | Principles of molecular recognition ed. by A. D. Buckingham .. |
| title_fullStr | Principles of molecular recognition ed. by A. D. Buckingham .. |
| title_full_unstemmed | Principles of molecular recognition ed. by A. D. Buckingham .. |
| title_short | Principles of molecular recognition |
| title_sort | principles of molecular recognition |
| topic | Molecular recognition gtt Molecular recognition Molekulare Erkennung (DE-588)4243520-1 gnd |
| topic_facet | Molecular recognition Molekulare Erkennung |
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