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Mezey P.G. — Shape In Chemistry: An Introduction To Molecular Shape And Topology
Mezey P.G. — Shape In Chemistry: An Introduction To Molecular Shape And Topology



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Название: Shape In Chemistry: An Introduction To Molecular Shape And Topology

Автор: Mezey P.G.

Аннотация:

'Shape in Chemistry' looks at molecular shape from a unique perspective: It introduces the reader to the topological concepts and methods of precise shape characterization that are applicable for direct, non-visual description and analysis of general molecular shapes. The author provides a pictorial introduction to all the topological tools necessary for the subjects discussed. Mathematical description is also provided at an easily comprehensible level. New concepts are introduced beginning at the familiar level of stereochemistry and lead on to more advanced topological shape analysis methods. The structure of the book reflects the author's desire to bring the reader to an early appreciation of the power of topology in chemistry. After a brief review of the quantum chemical concept, the author compares the merits of visual, computer graphics methods and nonvisual, algorithmic shape analysis methods. The book ends with the concepts of approximate symmetry and various generalizations of symmetry. 'Shape in Chemistry' is surely destined to become standard reading in the field. It presents a valuable addition to the literature on shape and modeling of molecules for non-specialists organic, physical and medical chemists, researchers in various aspects of QSAR and pharmacological drug design and advanced undergraduate and graduate students.


Язык: ru

Рубрика: Химия/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 1993

Количество страниц: 224

Добавлена в каталог: 26.09.2009

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
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Предметный указатель
Nuclear configuration      7 22 24 188
Nuclear configuration space M      24 109
Nuclear distribution      22
Nuclear potential contours (NUPCO’s)      86 185 187
Nuclear “position”      22
Numerical shape codes      118
NUPCO’s      see "Nuclear potential contours"
One-to-one function      56
Onto function      56
Open cell      58
Open cover      57
Open sets      54
Orientation      60
Oriented relative local convexity      104
Osculation      100
p-cell      58
p-chain      61
p-complex      59
p-cycle      63
P-face      58
p-simplex      58
Pairs by enlargement      183
Particle-like nuclei      23
Peripheral regions      3
Permutation operator      16
Pesticides      8
Pharmaceuticals      8
Planar projection      94 122 127 131
Planar representation      122
Poincare Index Theorem      65
Point symmetry group      12 16 188
Poisson equation      85
Polycubes      14 153
Polyhedra      58
Polyhedral model of globular proteins      95
Polymers      8
Polypeptides      92
Polysaccharides      92
Population Analysis      85
Potential energy hypersurface      26
Potential energy surfaces      24
Prebonding range      48
Primary structure      93
Prime factorization      162
Probabilistic distribution      17
Projected silhouette      121
Protein folding      92 128 129
Proteins      9 92 119
Pseudographs      127
Punctured sphere      57 122
QCLCP      see "Quantum Chemical le Chatelier Principle"
QCLCP-MS      see "Quantum Chemical le Chatelier Principle for Molecular Shapes"
QSAR      see "Quantitative Structure-Activity Relations"
QShAR      see "Quantitative Shape—Activity Relations"
Quantitative Shape-Activity Relations (QShAR)      175 176 185
Quantitative Structure-Activity Relations (QSAR)      175 176
Quantum Chemical le Chatelier Principle      18
Quantum Chemical le Chatelier Principle for Molecular Shapes      19
Quantum chemistry      4 28
Quantum mechanical properties of molecules      1 22
Quasi-spherical molecular range      48 96
Quasi-uniform distribution      182
Quotient group      64
R-deficiency measure      193
R-deficient set      191
R-set      192
Random coil      94
RBSM      see "Resolution Board Similarity Measures"
Reaction Topology (RT)      5
Receptor site      86
Reference curvature b      101
Reference knot      132 133
Reflection planes      12
Reflexive relation      57 142
Regular projection      74
Relative complement      54
Relative convexity      102 106
Relative shape domains      97
Resolution Based Similarity Measures (RBSM)      14 146 186
Ribbon model      93 119
Right-handed crossing      74 128
RT      see "Reaction Topology"
Rubber geometry      50
Saddle type domain      99
Scaling—Nesting Similarity Measures (SNSM)      159
Secondary structure      94
Self-replicating molecules      11
Semi-empirical MO      3 84
Semi-similarity measures      159
SGIM      see "Shape Globe Invariance Maps"
sgm      see "Shape Group Method"
Shape and beauty      202
Shape calibration      178
Shape change due to relaxation      18
Shape code      99 111 118 138 143 162 165 166
Shape code matrix      165 166
Shape code vectors      165 166
Shape complementarity      170
Shape complexity      170
Shape description criteria      20
Shape descriptor W      141
Shape domain partitioning      106
Shape Globe Invariance Maps (SGIM)      118 120 122 123 126 186 187
Shape identity number      112 162
Shape identity vector      112 162
Shape matrices      114
Shape polynomials      127
Shape representation P      119 141
Shape selectivity      11
Shape signature      87
Shape-driven molecular design      179
Side-effects      8
Similarity      137 140
Similarity as fuzzy equivalence      158
Similarity based measures of achirality and chirality      157
Similarity context      141
Similarity index      150 152 155
Similarity measures based on SGIM      169
Similarity measures based on shape codes      161 169
Similarity measures constrained      160
Similarity measures of the first kind      138
Similarity measures of the second kind      138
Similarity measures one-sided      161
Similarity measures orientation dependent      160
Similarity measures position dependent      160
Similarity measures resolution based      146
Similarity measures using fuzzy sets      147 155 156
Similarity sequences      143
simplex      72
Simply connected object      57
Size ordering      115
Size-dependent and size-independent shape characterization      103
Skeletal models      2 11 32
Skinny molecular range      48
Smoothing      124
SNSM      see "Scaling—Nesting Similarity Measures"
Solvate layer      172
Solvent accessible surface      83 88
Space curve      94
Space rilling models      2 11
Square cell configurations      148
Stereochemistry      2 10
Stoichiometric family      24
Stoichiometry      10
Strictly atomic range      48
Stronger topology      56
Structural formulas      2
Structure factors      84
Supramolecular chemistry      8
Switching vector      132
Symmetric relation      57 142
Symmetry      12
Symmetry deficiency      188
Symmetry deficiency measures      16 190 193
Symmetry elements      12
Symmetry operators      16
Symmorphy      196
Symmorphy classes      200
Symmorphy equivalence      200
Symmorphy group      196
Symmorphy transformation      198
Syntopy      194
Syntopy groups      194 195
T-closed      56
T-hull      125
T-open      56
Tangent ellipsoid      104
Tangent plane      99 111
Tangent sphere      103 111
Tertiary structure      94
Test ellipsoid      104
Test sphere      103
Theory of catastrophes      48
Topological characterization principle      81 97
Topological chirality      15 74 76
Topological equivalence      51 56 99
Topological invariant      57
Topological object      8
Topological resolution      158
Topological shape      3 81
Topological shape analysis      3
Topological shape descriptors      120
Topological space      55
topology      49 55
Topology of potential energy surfaces      27
Topology Program (TP)      5
Toxicology      8
TP      see "Topology Program"
Transition structure      27
Transition “state”      27
Transitive relation      57 142
Trefoil knot      73
Truncated surface      97 106 111
Union surface      92
Unknot      73 75
Valence bond theory      2
Valence Shell Electron Pair Repulsion model (VSEPR)      2 11
Valence shell region      84
Van der Waals radii      32 89
Van der Waals surfaces (VDWS)      2 32 83 88 124 181
VDWS      see "Van der Waals surfaces"
Vertex set      116 127
Vertical shape change      18
Visual inspection      19 139
VSEPR      see "Valence Shell Electron Pair Repulsion Model"
Water      36 38
Wavefunction similarity      138
Weaker topology      56
Whispered messages      143
Woodward — Hoffmann rules      2
X-ray structure      28 83
Zeolites      172
Zero-point energy      18
“In computo”      8
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