From chemical topology to three-dimensional geometry:
Gespeichert in:
| Format: | Buch |
|---|---|
| Sprache: | English |
| Veröffentlicht: |
New York [u.a.]
Plenum Press
1997
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| Schriftenreihe: | Topics in applied chemistry
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| Schlagworte: | |
| Online-Zugang: | Inhaltsverzeichnis |
| Beschreibung: | XVIII, 420 S. graph. Darst. |
| ISBN: | 0306454629 |
Internformat
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| 245 | 1 | 0 | |a From chemical topology to three-dimensional geometry |c ed. by Alexandru T. Balaban |
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Datensatz im Suchindex
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| adam_text | FROM CHEMICAL TOPOLOGY TO THREE-DIMENSIONAL GEOMETRY EDITED BY ALEXANDRU
T. BALABAN POLYTECHNIC UNIVERSITY BUCHAREST, ROMANIA AND ACADEMIA ROMAENAE
BUCHAREST, ROMANIA PLENUM PRESS * NEW YORK AND LONDON CONTENTS 1. FROM
CHEMICAL GRAPHS TO 3D MOLECULAR MODELING ALEXANDRU T. BALABAN 1.1.
CONSTITUTIONAL ISOMERS, STEREOISOMERS, AND CONFORMERS 1 1.2. STAGGERED
CONFORMERS OF ALKANES AND DIAMOND HYDROCARBONS 3 1.3. 2D AND 3D
TOPOLOGICAL INDICES 3 1.4. GRID COORDINATES AND MOLECULAR ID NUMBERS 5
1.5. CIS/TRANS ISOMERS OF ALKENES, CYCLOALKANES, AND CONGENERS 7 1.6.
MOLECULAR TOPOGRAPHIE INDICES AND CONFIGURATION OF ANNULENES 7 1.7. DATA
BASES FOR 3D CHEMICAL STRUCTURES 14 1.8. SIMILARITY SEARCHES IN FILES OF
3D CHEMICAL STRUCTURES 15 1.9. 3D PROTEIN STRUCTURE 18 REFERENCES 20 2.
DESCRIPTORS OF MOLECULAR SHAPE IN 3D PAUL G. MEZEY 2.1. INTRODUCTION 25
2.2. ELECTRONIC DENSITY, THE COMPOSITE NUCLEAR POTENTIAL, AND THE
SOMOYAI FUNCTION 26 2.3. THREE-DIMENSIONAL SHAPE CHARACTERIZATIONS OF
MOLECULAR FUNCTIONS P(R), V N (R) AND S(R,S) 2 9 2.4. A SHAPE
REPRESENTATION OF MACROMOLECULES 32 2.5. SHAPE-ENERGY RELATIONS FOR THE
COMPUTATION OF FORCES AND GEOMETRY OPTIMIZATION BASED ON MACROMOLECULAR
ELECTRONIC DENSITIES AND THE ELECTROSTATIC THEOREM 36 2.6. SUMMARY 40
REFERENCES 40 XI XII CONTENTS 3. 3D MOLECULAR DESIGN: SEARCHING FOR
ACTIVE CONFORMERS IN QSAR OVANES G. MEKENYAN AND GILMAN D. VEITH 3.1.
INTRODUCTION 43 3.2. ALGORITHMS FOR 3D MOLECULAR DESIGN 46 3.2.1. 2D
INPUT GEOMETRY 46 3.2.2. APPROACHES TO 3D MOLECULAR DESIGN 47 3.2.2.1.
INTERACTIVE METHODS 50 3.2.2.2. TEMPLATE-BASED METHODS 51 3.2.2.3.
TEMPLATE-FREE METHODS 55 3.2.2.4. EXHAUSTIVE CONFORMATIONAL SEARCHING
METHODS 58 3.3. ACTIVE CONFORMER SEARCHES WITH THE DYNAMIC METHOD 62
3.4. APPLICATIONS OF THE DYNAMIC METHOD 64 3.4.1. AH RECEPTOR BINDING 64
3.4.2. SEMICARBAZIDE TOXICITY IN FROG EMBRYOS 66 3.4.3. PHOTOINDUCED
TOXICITY OF A,A -TERTHIENYLS 67 3.5. CONCLUDING REMARKS 68 REFERENCES 69
4. USE OF GRAPH-THEORETIC AND GEOMETRICAL MOLECULAR DESCRIPTORS IN
STRUCTURE*ACTIVITY RELATIONSHIPS SUBHASH C. BASAK, GREGORY D. GRUNWALD,
AND GERALD J. NIEMI 4.1. INTRODUCTION 73 4.2. TOPOLOGICAL INDEXES AND
QSAR 77 4.2.1. PHYSICOCHEMICAL PROPERTIES 78 4.2.1.1. BOILING POINT OF
ALKANES 78 4.2.1.2. BOILING POINT OF CHLOROFLUOROCARBONS (CFCS) 79
4.2.1.3. LIPOPHILICITY OF DIVERSE SETS OF COMPOUNDS 79 4.2.1.4.
CHROMATOGRAPHIE RETENTION TIME OF ALKANES, ALKYLBENZENES 79 4.2.2.
BIOMEDICINAL PROPERTIES 80 4.2.2.1. ANESTHETIC DOSE (AD 50 ) OF
BARBITURATES 80 4.2.2.2. ANALGESIE POTENCY (A-ED 50 ) OF BARBITURATES 80
4.2.2.3. ENZYMATIC ACETYL TRANSFER REACTION 80 4.2.2.4. HILL REACTION
INHIBITORY POTENCY OF TRIAZINONES 81 4.2.2.5. COMPLEMENT INHIBITION BY
BENZAMIDINES 81 4.2.2.6. BINDING OF BARBITURATES TO CYTOCHROME P 450 81
4.2.3. TOXICOLOGICAL PROPERTIES 81 4.2.3.1. NONSPECIFIC NARCOTIC
ACTIVITY OF ALCOHOLS 81 4.2.3.2. NONSPECIFIC TOXICITY OF ESTERS TO
PIMEPHALESPROMELAS .. . 81 4.2.3.3. MUTAGENICITY OF NITROSAMINES 82
CONTENTS XIII 4.2.3.4. MUTAGENICITY OF DIVERSE STRUCTURES 82 4.2.3.5.
TOXICITY OF MONOKETONES 82 4.2.3.6. INHIBITION OFP-HYDROXYLATION OF
ANILINE BY ALCOHOLS ... 83 4.3. TOPOLOGICAL APPROACHES TO MOLECULAR
SIMILARITY 86 4.3.1. QUANTIFICATION OF SIMILARITY USING PATH NUMBERS 87
4.3.2. QUANTIFICATION OF SIMILARITY USING TOPOLOGICAL INDEXES 87 4.3.3.
QUANTIFICATION OF INTERMOLECULAR SIMILARITY USING SUBSTRUCTURAL
PARAMETERS 87 4.3.3.1. ATOM PAIRS (APS) 87 4.3.3.2. SIMILARITY METHODS
BASED ON SUBSTRUCTURES 89 4.3.4. K NEAREST-NEIGHBOR (KNN) METHOD OF
ESTIMATING PROPERTIES .... 89 4.4. GEOMETRICAL/SHAPE PARAMETERS IN SAR
89 4.4.1. VAN DER WAALS VOLUME (V W ) 89 4.4.1.1. PHYSICOCHEMICAL
PROPERTIES 89 4.4.1.2. BIOMEDICINAL PROPERTIES 90 4.4.1.3. TOXICOLOGICAL
PROPERTIES 90 4.4.2. COMPARATIVE MOLECULAR FIELD ANALYSIS (COMFA)
APPROACH 90 4.5. COMPARATIVE STUDY OF TOPOLOGICAL VERSUS GEOMETNCAL
DESCRIPTORS IN QSARS 91 4.5.1. PROPERTY DATA BASES 91 4.5.1.1. BOILING
POINT 91 4.5.1.2. LIPOPHILICITY (LOGP, OCTANOL-WATER) 95 4.5.1.3.
MUTAGENICITY (LN/J) 101 4.5.2. CALCULATION OF PARAMETERS 103 4.5.2.1.
COMPUTATION OF TOPOLOGICAL INDEXES 103 4.5.2.2. COMPUTATION OF
GEOMETRICAL PARAMETERS 107 4.5.2.3. COMPUTATION OF HB! 107 4.5.3.
STATISTICAL METHODS 107 4.5.3.1. INDEX SELECTION 107 4.5.3.2. REGRESSION
ANALYSIS 107 4.5.4. RESULTS 108 4.5.4.1. BOILING POINT 108 4.5.4.2.
LIPOPHILICITY (LOGP) 109 4.5.4.3. MUTAGENICITY 110 4.6. DISCUSSION 111
REFERENCES 113 5. RECOGNITION OF MEMBRANE PROTEIN STRUCTURE FROM AMINO
ACID SEQUENCE BONO LUCIC, NENAD TRINAJSTIC, AND DAVOR JURETIC 5.1.
INTRODUCTION 117 5.2. INVESTIGATIONS OF THE STRUCTURE OF MEMBRANE
PROTEINS 119 XIV CONTENTS 5.2.1. EXPERIMENTAL APPROACHES 119 5.2.1.1.
THE X-RAY DIFFRACTION METHOD 119 5.2.1.2. ELECTRON MICROSCOPY OF 2D
CRYSTALS 119 5.2.1.3. EXPERIMENTAL METHODS FOR THE DETERMINATION OF THE
TOPOGRAPHY AND TOPOLOGY OF MEMBRANE PROTEIN 120 5.2.2. THEORETICAL
APPROACHES 121 5.3. THE PREFERENCE FUNCTIONS METHOD 123 5.3.1. TRAINING
AND TESTING SETS OF MEMBRANE PROTEINS 123 5.3.2. PERFORMANCE MEASURES
132 5.3.3. PROPENSITY VALUES 133 5.3.4. NORMAL APPROXIMATION FOR
FREQUENCY DISTRIBUTION OF AMINO ACID RESIDUES OVER LOCAL SEQUENCE
ENVIRONMENT 134 5.3.5. THE DEFINITION OF PREFERENCE FUNCTIONS IN THE
PREF METHOD (VERSION 2.0) 136 5.3.6. FILTERING THE PREDICTION 138 5.4.
RESULTS AND EXAMPLES ILLUSTRATING THE PREDICTION ACCURACY 140 5.4.1.
PREDICTION ACCURACY OF THE TRANSMEMBRANE SEGMENTS ON THE TRAINING AND
TESTING DATA SETS 140 5.4.2. A COMPARISON OF THE PREFERENCE FUNCTIONS
METHOD WITH THE NEURAL NETWORK (NN) METHOD 141 5.4.3. PREDICTIONS FOR
PROTEINS WITH KNOWN 3D STRUCTURE 142 5.4.4. INSUFFICIENTLY RELIABLE
SWISS-PROT STRUCTURES OF MEMBRANE PROTEINS 143 5.4.5. PREDICTIONS FOR
PROTEINS FOR WHICH, ACCORDING TO THE SWISS-PROT DATA BANK, STRUCTURE AND
TOPOLOGY ARE NOT KNOWN 147 5.5. CONCLUDING REMARKS 151 REFERENCES 155 6.
ON CHARACTERIZATION OF 3D MOLECULAR STRUCTURE MILAN RANDIC AND MARKO
RAZINGER 6.1. THE NATURE OF THE CHEMICAL STRUCTURE 159 6.2. MOLECULAR
CODES AND MOLECULAR REPRESENTATION 162 6.3. MOLECULAR GRAPHS 163 6.4.
MOLECULAR INVARIANTS AND MOLECULAR CHARACTERIZATION 171 6.4.1. MOLECULAR
STRUCTURE BASIS 173 6.5. ORTHOSIMILARITY 174 6.6. BEYOND GRAPH THEORY
180 6.7. D/D MATRICES 183 6.7.1. LINEAR CHAINS 184 6.7.2. CONFORMATIONS
OF -CHAINS IN A PLANE 186 6.7.3. FOLDING OF MATHEMATICAL CURVES 188
CONTENTS XV 6.7.4. SIMILARITY BASED ON D/D MATRICES 190 6.8. INVANANTS
DERIVED FROM THE MOLECULAR GEOMETRY 192 6.9. MOLECULAR PROFILES 194
6.9.1. BOND PROFILES 199 6.9.2. CONTOUR PROFILES 200 6.10. SHAPE
PROFILES 205 6.10.1. CHROMATOGRAPHIE RETENTION INDICES 209 6.10.2. ARE
CHROMATOGRAPHIE RETENTION INDICES SHAPE DEPENDENT?.... 213 6.11.
PERIPHERY CODES 215 6.11.1. SIMILARITY DERIVED FROM PERIPHERY CODES 220
6.12. CHIRALITY 223 REFERENCES 229 7. CHEMICAL GRAPH THEORY OF
FULLERENES PATRICK W. FOWLER 7.1. INTRODUCTION 237 7.2. THE ISOMER
PROBLEM 238 7.2.1. WHAT IS A FULLERENE? 238 7.2.2. HOW MANY FULLERENES
ARE THERE? 238 7.3. FULLERENE NMR SPECTRA 244 7.4. ELECTRONIC STRUCTURE
245 7.4.1. THE MODEL 246 7.4.2. TYPES OF ELECTRONIC STRUCTURE 246 7.4.3.
THE LEAPFROG RULE AND ELECTRON DEFICIENCY 247 7.4.4. THE CARBON CYLINDER
RULE 253 7.4.5. SPORADIC CLOSED SHELLS 254 7.4.6. ADEQUACY OF THE
ELECTRONIC MODEL? 254 7.5. STABILITY AND STRUCTURE 255 7.5.1. THE
MINIMUM PENTAGON-ADJACENCY RULE 255 7.5.2. BEYOND THE ISOLATED-PENTAGON
RULE 257 7.5.3. BEYOND THE HEXAGON-NEIGHBOR RULE 259 7.6. PERSPECTIVE
259 REFERENCES 260 8. RECENT WORK ON TOROIDAL AND OTHER EXOTIC FULLERENE
STRUCTURES E. C. KIRBY 8.1. INTRODUCTION 263 8.2. SOME GENERAL
PRINCIPLES AND DEFINITIONS 264 8.3. TYPES OF ISOMERISM 267 XVI CONTENTS
8.4. SOME USEFUL FUNDAMENTAL RELATIONSHIPS 269 8.5. CONCEPTUAL
CONSTRUCTION 270 8.5.1. FOLDING AND GLUING 270 8.5.1.1. TOWARD A
CHARACTERIZATION OF THE PLANAR POLYHEX PRECURSOR OF A TOROIDAL POLYHEX
272 8.5.2. STITCHING 273 8.5.3. TILING 274 8.5.4. MODIFICATION OF AN
ALREADY EXISTING LATTICE 275 8.6. ISOMORPHISM 276 8.7. ENUMERATION 277
8.8. THE DRAWING OF TOROIDAL FULLERENES 278 8.9. SOME PARTICULAR CLASSES
OF STRUCTURE 279 8.9.1. TOROIDAL FULLERENES 279 8.9.1.1. A THREE-INTEGER
CODE FOR TOROIDAL POLYHEXES 279 8.9.1.2. PROPERTIES OF THE 2X2 TOROIDAL
POLYHEX MATRIX 280 8.9.2. KLEIN BOTTLES 282 8.9.3. DOUBLE TORI 284
8.9.4. HELICAL TUBES 286 8.10. MATTERS RELATING TO THE ENERGY AND
STABILITY OF TOROIDAL FULLERENES.... 286 8.10.1. ADJACENCY MATRICES AND
THEIR EIGENVALUES FOR TOROIDAL POLYHEXES 286 8.10.2. ASPECTS OF HUECKEL
SPECTRUM VALUES 287 8.10.3. KEKULE STRUCTURES OF TOROIDAL POLYHEXES 288
8.10.4. FULLY ARENOIDS 289 8.10.5. AB INITIO CALCULATIONS 291 8.10.6.
MOLECULAR MECHANICS 292 8.10.7. THE EFFECTS ON A FINITE LATTICE OF
HAVING NO PERIPHERY 293 8.11. CONCLUDING REMARKS 293 REFERENCES 294 9.
ALL-CONJUGATED CARBON SPECIES DOUGLAS J. KLEIN AND HONGYAO ZHU 9.1.
INTRODUCTION 297 9.1.1. HISTORY AND MOTIVATION 297 9.1.2. PREVIEW 299
9.2. GRAPHICO-TOPOLOGICAL VIEW OF CHEMICAL STRUCTURE 300 9.2.1. GENERAL
THREE-STAGE DESCRIPTION 300 9.2.2. EXAMPLES 303 9.2.3. ELABORATION 304
9.3. INVARIANTS AND RELATIONS 307 9.3.1. GRAPHICO-TOPOLOGICAL INVARIANTS
307 CONTENTS XVII 9.3.2. DIFFERENTIAL-GEOMETRIE INVARIANTS AND STRAIN
309 9.3.3. CURVATURE MISMATCH 310 9.4. CLOSED SURFACES 312 9.4.1.
GENERAL THEOREMATIC RESULTS 312 9.4.2. POLYHEDRA 315 9.4.3. FULLERENES
317 9.4.4. TOROIDAL SURFACES 320 9.4.5. OTHER CLOSED SURFACES 322 9.5.
EXTENDED STRUCTURES 323 9.5.1. PURE-DIGONAL ONE-DIMENSIONALLY EXTENDED
STRUCTURES 323 9.5.2. PURE-TRIGONAL ONE-DIMENSIONALLY EXTENDED
STRUCTURES 323 9.5.3. PURE-TRIGONAL GRAPHICALLY PLANAR SHEETS 325 9.5.4.
PURE-TRIGONAL UNIFORMLY NEGATIVELY CURVED NETWORKS 326 9.6.
TRANSFORMATIONS AND DECORATIONS 327 9.6.1. ISOMERIZATIONS AND
STONE-WALES REARRANGEMENT 328 9.6.2. EDGE DELETIONS 329 9.6.3. LEAPFROG
TRANSFORMATIONS 329 9.6.4. TRANSFORMATION ALGEBRA 330 9.6.5. POLY-YNE
REPLACEMENTS 331 9.6.6. JOINING PAIRS OF CYCLES 332 9.6.7. FACE-TO-FACE
TWIST-COUPLINGS 333 9.7. OVERVIEW 334 REFERENCES 336 10. APPLICATIONS OF
TOPOLOGY AND GRAPH THEORY IN UNDERSTANDING INORGANIC MOLECULES R. BRUCE
KING 10.1. INTRODUCTION 343 10.2. COORDINATION POLYHEDRA 344 10.2.1.
POLYHEDRAL TOPOLOGY 344 10.2.2. ATOMIC ORBITALS AND THEIR QUANTUM
NUMBERS 347 10.2.3. POLYHEDRA FOR COORDINATION NUMBERS FROM FOUR TO NINE
350 10.2.4. POLYHEDRAL ISOMERIZATIONS 355 10.3. POLYHEDRAL BORANES: 3D
AROMATICITY 360 10.3.1. GRAPH THEORY AND HUECKEL THEORY 360 10.3.2.
APPLICATION TO THE DELTAHEDRAL BORANES 363 10.3.3. FLUXIONALITY IN
DELTAHEDRAL BORANES 368 10.3.4. ELECTRON-RICH (HYPERELECTRONIC)
POLYHEDRAL BORANES 370 10.3.5. TENSOR SURFACE HARMONIE THEORY 374
10.3.6. KEKULE-TYPE STRUCTURES IN POLYHEDRAL BORANES 376 XVIII CONTENTS
10.4. METAL CARBONYL CLUSTERS 380 10.4.1. METAL CARBONYL VERTICES AND
ELECTRON COUNTING IN METAL CARBONYL CLUSTERS 380 10.4.2. ELECTRON-POOR
(HYPOELECTRONIC) METAL CARBONYL CLUSTERS 384 10.4.3. METAL CARBONYL
CLUSTERS HAVING INTERSTITIAL ATOMS 386 10.4.4. METAL CARBONYL CLUSTERS
CONSISTING OF FUSED OCTAHEDRA 387 10.5. COINAGE METAL CLUSTERS 389
10.5.1. ANISOTROPIE VALENCE ORBITAL MANIFOLDS IN COINAGE METALS AND
OTHER POST-TRANSITION ELEMENTS 389 10.5.2. CENTERED GOLD CLUSTERS 390
10.5.3. COINAGE METAL ALKYLS AND ARYLS 392 10.5.4. COINAGE METAL
DERIVATIVES OF METAL CARBONYLS 394 10.6. POST-TRANSITION ELEMENT
CLUSTERS 396 10.6.1. BARE IONIC POST-TRANSITION METAL CLUSTERS: ZINTL
PHASES 396 10.6.2. POLYHEDRAL CLUSTERS CONTAINING THE HEAVIER CONGENERS
OF BORON: NOVEL HYPOELECTRONIC POLYHEDRA IN INDIUM AND THALLIUM
INTERMETALLICS 399 10.7. POLYOXOMETALATES: BINODAL ORBITAL AROMATICITY
402 10.7.1. STRUCTURAL ASPECTS OF POLYOXOMETALATES 402 10.7.2. BINODAL
ORBITAL AROMATICITY 408 REFERENCES 410 INDEX 415
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| discipline | Chemie / Pharmazie |
| format | Book |
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| id | DE-604.BV011538193 |
| illustrated | Illustrated |
| indexdate | 2024-07-09T18:11:27Z |
| institution | BVB |
| isbn | 0306454629 |
| language | English |
| oai_aleph_id | oai:aleph.bib-bvb.de:BVB01-007766563 |
| oclc_num | 36011746 |
| open_access_boolean | |
| owner | DE-703 DE-20 |
| owner_facet | DE-703 DE-20 |
| physical | XVIII, 420 S. graph. Darst. |
| publishDate | 1997 |
| publishDateSearch | 1997 |
| publishDateSort | 1997 |
| publisher | Plenum Press |
| record_format | marc |
| series2 | Topics in applied chemistry |
| spelling | From chemical topology to three-dimensional geometry ed. by Alexandru T. Balaban New York [u.a.] Plenum Press 1997 XVIII, 420 S. graph. Darst. txt rdacontent n rdamedia nc rdacarrier Topics in applied chemistry Estrutura molecular (quimica teorica) larpcal Geometria larpcal Matematica larpcal Structure moléculaire - Modèles mathématiques ram Topologia larpcal Mathematisches Modell Molecular structure Mathematical models Molekülstruktur (DE-588)4170383-2 gnd rswk-swf Modell (DE-588)4039798-1 gnd rswk-swf Molekülstruktur (DE-588)4170383-2 s Modell (DE-588)4039798-1 s DE-604 Balaban, Alexandru T. Sonstige oth GBV Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007766563&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | From chemical topology to three-dimensional geometry Estrutura molecular (quimica teorica) larpcal Geometria larpcal Matematica larpcal Structure moléculaire - Modèles mathématiques ram Topologia larpcal Mathematisches Modell Molecular structure Mathematical models Molekülstruktur (DE-588)4170383-2 gnd Modell (DE-588)4039798-1 gnd |
| subject_GND | (DE-588)4170383-2 (DE-588)4039798-1 |
| title | From chemical topology to three-dimensional geometry |
| title_auth | From chemical topology to three-dimensional geometry |
| title_exact_search | From chemical topology to three-dimensional geometry |
| title_full | From chemical topology to three-dimensional geometry ed. by Alexandru T. Balaban |
| title_fullStr | From chemical topology to three-dimensional geometry ed. by Alexandru T. Balaban |
| title_full_unstemmed | From chemical topology to three-dimensional geometry ed. by Alexandru T. Balaban |
| title_short | From chemical topology to three-dimensional geometry |
| title_sort | from chemical topology to three dimensional geometry |
| topic | Estrutura molecular (quimica teorica) larpcal Geometria larpcal Matematica larpcal Structure moléculaire - Modèles mathématiques ram Topologia larpcal Mathematisches Modell Molecular structure Mathematical models Molekülstruktur (DE-588)4170383-2 gnd Modell (DE-588)4039798-1 gnd |
| topic_facet | Estrutura molecular (quimica teorica) Geometria Matematica Structure moléculaire - Modèles mathématiques Topologia Mathematisches Modell Molecular structure Mathematical models Molekülstruktur Modell |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=007766563&sequence=000001&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
| work_keys_str_mv | AT balabanalexandrut fromchemicaltopologytothreedimensionalgeometry |