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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
$D\mu$ domains      100 106
$\alpha$-Helix      93
$\beta$-strand      93
$\lambda$-Cro repressor protein      95 128
(a,b)-map      111 166 168
(P, W)-similarity      141 186
Ab initio computations      2 84
Absolute shape domains      97
Achirality      13
Active molecule      92
Algebraic topology      57
Algorithmic shape screening      177
Algorithmic similarity analysis      139 177
Alignment on catalyst surface      105
Allyl alcohol      2 3 44—16 106 111 117
Approximate symmetry      158 188 190
Atomic range      47
Atomic units (a.u.) of electron density      84
Atomic units (a.u.) of electrostatic potential      85
Available shape      125
Backbone      94 119 129
Ball and stick models      2 33
Bare nuclear potential      86
Betti numbers      64 106 111 162
Bijective function      56 122
Biochemical research      8
Biopolymers      119
Bond diagrams      2
Bonding range      47
Bonding sequence      43
Born — Oppenheimer approximation      22
Borsuk method      5
Boundary (homological)      61 63
Bounding cycle      63
Brouwer fixed point theorem      200
c(a, b) and c’(a, b) shape codes      162 164
C-terminal      94
Cahn — Ingold, Prelog (CIP) rules      13
Canonical orbitals      88
Casting shell      15
Catalysis      172
Catchment regions      24 110
Cellular decomposition      58
Cellular subdivision      10
Central inversion of (a,b)-map      174
Chain molecules      127
Charge cloud      22
Charge density      83 84
Chemical bonding      35
Chemical identity      23 27
Chemical species      27
Chemical Topology Program (CTP)      5
Chiral animals      148
Chiral polycubes      153
Chirality      12 13 15 130 147 148 153 156 157 189 194
Chirality dimension theorem      194
Chirality index      15 156 157
Chirality measures      13 189
Chirality measures resolution based      147
Chirality measures using fuzzy sets      147
Chirogenicity      130
Closed set      54
Coarser topology      56
Compactness      57
Complementarity      137 170 174
Complementarity measure      174
Computer graphics      139
Configuration space      8
Conformation analysis      2 129
Connected object      57
Contact density $a_0$      173
Continuity      51 52 55 56
Contour surfaces      3 7
Contractible to a point      57
Convex combination      58 71
Convex hull      125
Convexity      71 96
Corpulent molecular range      48
Covering      57
Critical point      26 72 100
Critical point index      26 72
Crossing number      74
Crossing vector      132
Crystal lattices      84
CTP      5
Curvature domains      100 106 124
Curvature paramenter b      103 106 111
DARC      175
DDA      29 32 47 186
Degenerate critical point      72
Degree of belonging      158
Degree of chirality      156
Degree of dissimilarity      152 155
Degree of similarity      152 155
Delocalized orbitals      88
Density difference calculations      84
Density Domain Approach to bonding (DDA)      29 32 47 186
Density domains      29
Density gradient      100
Density matrix      84
Density Scalable Atomic Spheres (DSAS)      185 186
Density threshold a      29 106
Difference group      64
Difference sequences      145
Differentiable surfaces      90
Dimension revolution      7
Direct similarity test      105
Disconnected Object      57
Dissimilarity measure of molecular shapes      146
Dissimilarity measure of nuclear arrangements      25 189
Distance geometry      92
DNA      15
Domain      57
Doughnut and coffee-cup      5 51 52
Drug design      86 92 175
DSAS      185 186
Dynamic shape analysis      8 17 125 158
Dynamic shape space      109 125
Dynamic similarity      110
Edge set      116 127
Eigenvalues      100
electromagnetic field      105
Electron correlation      84
Electron density threshold a      29 111
Electron distribution      3 22
Electronic excitation      18
Electrostatic potential (МЕР)      83 85
Embedding      12
Energy bound      125
Environmental chemistry      8
Enzyme cavity      92
Equilibrium configuration      26
Equivalence relation      57 142
Ethanol      39—43
Euler — Poincare characteristic      65
External field      23
External R-deficiency measure      193
Face type      124
Facewise connected      154
Factorial level of similarity      145
Factorial rule for integer powers      145
Figure eight knot      73
Finer topology      56
Finite cover      57
Fixed points      200
Fourier synthesis      84
Framework group      16
Frontier orbitals      2
FSGH      see "Fused Sphere Guided Homotopy Method"
Functional group range      47
Functional groups      35 39
Fundamental syntopy      196
Fused Sphere Guided Homotopy Method (FSGH)      180 186 200
Fused sphere surfaces      83 89 124 180 186
Fused spheres      2 83 89 124 180 186 200
Fuzzy body      3 82 139
Fuzzy electronic distribution      22 82
Fuzzy sets      158 194 196
Fuzzy similarity measures      147 155 156 158
Generalized convexity      101
Geometrical chirality      74
Geometrical classification      81 97
Geometrical concepts      4
Geometrical object      8
Geometrical shape      81
Geometrical Similarity as Topological Equivalence (GSTE)      97 140 186
Global density range      47
Global shape complementarity      171 174
Global shape complexity      170
Global shape property      120
Globular proteins      95
gossip      143
Grade of similarity      150
Graininess      52
Graph theory      5
graphs      117 121
GSTE principle      97 140 186
Hammond postulate      138
handedness      12
Hartree — Fock method      88
Hausdorff distance      14
Heisenberg uncertainty relation      21
Helix      93
Heme      93
Herbicides      8
Hessian matrix      72 100
Homeomorphism      51 56 141 197
Homology      64
Homology classes      64
Homology equivalence      64
Homology groups      64
Homotopical equivalence      51
Homotopy      51
Identity      54
Identity function      54
Image      54
Imperfect symmetry      189
In vitro      8
In vivo      8
Incidence matrix      65
Incidence number      61
Inscribed animals      151
Inscribed polycubes      154
Integer homology theory      61
Integrated main and side effect analysis by shape comparison      178 187
Interior filling animals      15 149 151
Interior filling polycubes      15 154
Internal configuration      24
Internal coordinates      25 109
Internal R-deficiency measure      193
Interpenetrating molecular surfaces      91
Intrinsic shape      12
Invariance domains      116
Inverse image      54
Isomerism      2
Iterated similarity      144
Jones polynomial      15 76 131
Knot invariants      75
Knot polynomials      15
Knot theory      12 73 121 131
Large scale chirality of proteins      95
Last-First Rule      46
Lattice animals      14 148
Left-handed crossing      74 128
Level set      29
Levels of complexity      93
Lexicographic order      133
Line generation criterion in FSGH      183
links      15
Local canonical curvatures      100
Local convexity      97
Local incidence number      62
Local shape codes      169
Local shape complementarity      171 174
Local shape complexity      170
Local similarity measures      169
Localized orbitals      88
Localized range      47
Locally concave domain      99 101
Locally convex domain      99 101
Locally saddle type domain      99 101
M space      24 109
Macromolecular backbone      94
Macromolecular shape      92
Macroscopic analogies      1
Macroscopic bodies      1 10
Mass-scaling      189
Maximal achiral subset      191
Maximal R-deficient subset      192
Maximal R-subset      192
Maximal volume achiral subset      191
Maximal volume R-deficient subset maximum connected component      34
Maximal volume R-subset      192
Medicinal chemistry      92
Membership function      158
MEP      see "Electrostatic potential"
MEPCO’s      see "Molecular electrostatic potential contours"
Methanol      30—32
Methyl group      43
Metric      53
Metric space      53
Metric topology      56
MIDCO’s      see "Molecular isodensity contours"
Minimal achiral superset      191
Minimal envelope surfaces      90
Minimal R-deficient superset      192
Minimal R-superset      192
Minimal surfaces      90
Minimal volume achiral superset      191
Minimal volume R-deficient superset      192
Minimal volume R-superset      192
Minimum point      27
Mirror images      13
Molecular body      3 29 30 32 82 96
Molecular deformations      5 12 23 27
Molecular electrostatic potential contours (MEPCO’s)      83 86
Molecular engineering      175
Molecular graphics      6
Molecular identity      23
Molecular isodensity contours (MIDCO’s)      2 3 28 83 96 106 180 186 201
Molecular mechanics      5
Molecular modeling      5 32
Molecular orbital theory      2
Molecular range      47
Molecular recognition      172 174
Molecular skeleton      32
Molecular surface      7 30 82
Molecular Topology (MT)      5 33
Molecular vibrations      17 125
Morphology invariance      198
Most delocalized orbitals      88
MT      see "Molecular Topoloty"
Multigraphs      127
Myoglobin      92 133 135
N-terminal      94
Nested MIDCO’s      3 30
Nonbonded interactions      84
Nonconvex molecular bodies      96
Nondifferentiable surfaces      90
Nonvisual similarity analysis      99 139
1 2
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