REVIEWS IN COMPUTATIONAL CHEMISTRY

Subject Index, Volume 6 (1995)

The numbers following each term refer to the pages on which it is mentioned. Computer programs are denoted in boldface; databases and journals are in italics. (This document does not contain the minor corrections that were made to the proofs.)

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Ab initio calculations, 18, 45, 97, 106, 114, 123
AbM
, 425
Accord
, 398
ACES II
, 416
Acetaldehyde, 34
Acetamide, 35, 40
Acetate, 49
Acetic acid, 34
Acetone, 40
Acetonitrile, 33
Acid-base equilibria, 49
ACOL
, 405
Ada pyramid language, 229
ADAPT
, 429
ADF
, 300, 416
Adsorption enthalpies, 132
AGRO-METABOLEXPERT
, 403
AI Ware, 399
AIMPAC
, 416
Alanine, 11, 358
Alchemy II/III
, 111, 118, 329, 387, 420
Alcohols, 359, 362
Aldehydes, 360, 367
Aldrich Catalog
, 393
Alkali metals, 359
Alkylsilane, 359
Alkyne, 359
Alliant, 254, 260
ALOG
, 237
Aluminosilicates, 129
Aluminum fluorides, 248
AM1 method, 25, 33, 40
AM1-COSMO, 39, 41, 42
AM1-PCM, 33, 39, 41, 42, 44, 45
AM1-SM1a model, 31, 44-47, 50, 51
AM1-SM2 ENP, 39, 41, 42, 46, 53
AM1-SM2 full, 39, 44
AM1-SM2 model, 31-33, 40, 43-49, 52-54
AMBER
, 46, 54, 257, 260, 270, 271, 276, 300, 409
AMBER force field, 78, 332, 357, 386
AMBERCUBE MD
, 271
Amdahl's Law, 219, 220, 222, 223, 284
American Chemical Society, 348, 405
American Chemical Society Software, 349
Amides, 359
Amines, 359, 360
Amino acid, 12, 358
Ammonia, 35, 41, 97
Amorphous cell
, 411
Amorphous polymers, 184
AMPAC
, 25, 333, 393, 417, 421
AMSOL
, 31, 245, 333, 417
AMT-DAP, 256
Anaconda
, 425
Angular distortion, 100
Angular overlap model, 100, 107
Anilines, 33, 40, 49, 367
Anisole, 34, 40, 41, 42
ANNEAL-RING
, 409
Anomeric effect, 24, 53, 363
Apex-3D
, 411
Application program interface (API), 239
APSO
, 433
Aqueous solvation, 2, 4, 5, 32, 45
Argonne National Laboratory, 228, 231
Argus
, 417
ARSoftware, 405
ARVOMOL
, 393
Arylalkyl ethers, 357
Asp
, 425
ASTERIX
, 417
Asynchronous communications, 210, 239, 249, 262, 284
Atactic polymers, 117
Atlantic Software, 405
ATLAS of Protein and Genomic Sequences
, 393
ATOM
, 392
Atom decomposition methods, 261, 262, 275
Atom-centered dipoles, 41
Atom-centered monopoles, 26, 31
ATOMCI
, 420
Atomic charges, 40, 85
Atomic parameters, 42, 99
Atomistic simulations, 158
ATOMPLUS
, 392
ATOMSCF
, 420
Attached processors (APs), 242
Autocorrelation function, 278
AutoDock
, 429

Bacteriorhodopsin, 273, 274
Badger's rule, 99
Ball & Stick
, 398
Bandwidth, 284
Basicity, 24, 26
Basis set, 24, 50, 155, 156
Basis set 4-31G, 251
Basis set 6-31G*, 156
Basis set STO-3G, 251
BBN Systems and Technologies Corporation, 413
BBN-TC2000, 266
B-DNA, 246
Bead-spring model, 180
Benard convection, 247
Benchmarking, 271
Bending-corrected rotating linear model, 282
Bending vibrational frequencies, 97
Benzenes, 33, 48, 122, 251, 360
Benzisoxazole, 364
Benzoate, 49
Berry coordinate, 127
BESTFIT
, 431
Beta-lactams, 22, 367
Biased sampling, 165
BIGSTRN3
, 421
BioByte Corp., 430
BioCAD, 342, 349
Biochemistry
, 321
BioDesign, 325
BIOEQ/PHYSEQ
, 430
BIOGRAF
, 325, 357
Biological chemistry, 1
Biological membranes, 4
Biomos, 332, 342, 411
Biopolymer
, 411
Biopolymers, 2, 24, 263
Biopolymers
, 322
BIOPROP
, 398
BioSPECS
, 425
BIOSYM, 298, 326, 328, 333, 341, 342, 344, 349, 386, 411
Block factored Jacobi (BFJ) method, 252
Block transfers, 214
BLogP,
388
BLogW,
388
BNDPKG2
, 420
Boltzmann weighted average, 51, 164
Bond angle bending, 83-85, 100
Bond dipole moment, 85, 90, 365
Bond stretch terms, 82, 84
Bonded models, 96
Bonded terms, 88
Bonding interactions, 79, 81
Borates, 363
Born-Kirkwood-Onsager approach, 18-26, 43-48
Born-Oppenheimer approximation, 153, 158
Born's formula, 13
Boronic acids, 368
BOSS
, 415
Bottleneck, 255, 267, 268, 276
Boundary element method, 14, 15
Boyd force field, 358
BPPM, 120
Bromophenol, 48
Brookhaven National Laboratory, 337
BROWNIAN
, 420
Brownian dynamics, 181, 185
Buckingham nonbonding potential functions, 75
BUILDER
, 428
Bulk properties, 55
Bulletin boards, 386
Butadiene, 251
Butanamine, 33
Butane, 33, 169
Butanoic acid, 34
Byte, 284

C programming language, 229-231, 264
C2H4, 282
C2H6, 282
C3H8, 282
C5H6, 282
C60 fullerene, 241
CACAO
, 392
CAChe Scientific, Inc., 330, 342, 349, 387
CAChe WorkSystem
, 116, 329, 387
CAD Crystallography
, 406
CAD/Chem
, 399
CADPAC
, 240, 335, 418, 423
California Institute of Technology, 276, 281
Calixarene, 357, 358
Cambridge Crystallographic Data Centre, 337, 428
Cambridge Molecular Design Ltd., 325, 328
Cambridge Scientific Computing, 338, 341, 342, 344, 349, 388
Cambridge Structural Database
(CSD), 91, 95, 337, 356
CAMELEON
, 425
CAMEO
, 429
Canonical ensemble, 6, 164
Carbohydrates, 358, 363
Carbonate, 358
Carbonic anhydrase, 93, 96
Carbonyl ligands, 97, 114
Carborane, 358
Carboxylic acids, 367
Carboxymyoglobin, 272
CAST-3D
, 423
CASTOR
, 426
Catalysis, 116
Catalyst
, 340, 424
CAVEAT
, 414, 424
Cavitation, 5, 11, 15-26, 31, 41, 42, 45, 46
Cavity size, 103, 106
CCP4
, 429
CDC Cyber, 248
C-Design
, 390
CDS (cavitation, dispersion, solvent) term, 5, 7, 12, 17, 21, 24, 27, 31, 52, 53, 54
CEDAR
, 300
Cedar MD
, 264
Cell multipole method (CMM), 268, 276
Centroid, 102
Cerius
, 325, 414
CH2CN-, 35
(CH3)2CO, 282
(CH3)2NH, 49
(CH3)3N, 49
(CH3)3PH+, 49
CH3CO2-, 35
CH3C(O)CH2-, 36
CH3C(OH)CH3+, 36
CH3O-], 35
CH3NH3+, 49
CH3OH2+, 49
CH3SH2+, 49
CHAIN
, 431
Chaotic systems, 278
Chapman & Hall, 394
Characteristic ratios, 134, 167
Characterize
, 412
Charge density, 12
Charge distribution, 4
Charge separation, 19
Charged plasma, 267
Charges, 365
Charge-transfer, 5, 18
CHARMm
, 386, 414
CHARMm/CHARMM force fields, 358
CHARMM
, 54, 78, 79, 82, 83, 87, 89, 90, 114, 126, 240, 257, 260, 262, 264, 269, 271, 275, 276, 298, 299, 301, 332, 410
CHCD Dictionary of Natural Products
, 394
CHCD Drugs
, 428
CHCD Fine Chemicals
, 428
CHCD Natural Products
, 428
Chebyshev polynomial expansion, 279
Checkpointing, 284
Chelate ring compounds, 75, 106
CHELPG
, 418
Chem3D
, 339
Chem3D Plus
, 329, 339, 388
ChemDBS
, 425
ChemDiagram
, 400
ChemDraw
, 338, 388
Chemeleon
, 405
ChemEXHIBIT
, 400
ChemFILE II
, 404
ChemFinder
, 388
Chemical Abstracts Service (CAS), 320, 349, 397, 423
Chemical Design Ltd., 327, 341-344, 349, 389, 410, 424
Chemical literature databases, 320
Chemical vapor deposition, 282
CHEMiCALC
, 399
CHEMICALC-2
, 393, 421
ChemInnovation Software, 399
ChemInorganic
, 410
ChemIntosh
, 338
Chemistry Citation Index
, 399
Chemlab, Inc., 390
ChemLib
, 410
ChemMod II,
388
ChemNameStru
, 399
ChemOffice,
388
ChemPolymer
, 410
ChemPrint
, 387
ChemProtect
, 401
ChemProtein
, 410
ChemQM
, 410
ChemQuery
, 394
ChemRXS
, 425
ChemSaver
, 400
ChemStat
, 410
ChemStock
, 405
ChemStructure
, 399
chemVision
, 400
ChemWhere
, 405
ChemWindow
, 400
ChemWindows
, 339
ChemWord
, 400
ChemWords
, 400
Chem-X
, 327, 389, 410, 424
Chem-X/BASE
, 425
Chem-X/INVENTORY
, 425
Cherwell Scientific Publishing, 398
CHIRON
, 400
Chloroform, 34
Chloromethane, 3
Chromium complexes, 108
CIPSLINE PC
, 394
Cis
-diamminedichloroplatinum, 76
CJACS database
, 324, 325
CJWILEY database
, 321, 322, 343
Claisen rearrangement, 50
Classical models, 10
C-Linda, 230
CLOGP
, 340, 415, 426
CM FORTRAN, 267
CMC-3D
, 427
CMOS, 284
CMR
, 426, 430
CN-, 35
CNDO/2 method, 25, 26
CNDO/S
, 421
CNINDO
, 421
CNINDO/D
, 393
Coarse-grained parallelization, 214, 227, 242, 253
Cobalt complexes, 75, 103, 358, 368
COBRA
, 425
Collision angle, 280
COLUMBUS
, 418, 215, 253
Commercialized software, 319
Communicating sequential processes (CSP), 230, 241
Communication contexts, 284
Comparative Molecular Field Analysis (CoMFA), 341
COMPARE-CONFORMER
, 422
COMPOSER
, 415
Compound databases, 336
Compounds database
, 400
Comprehensive Chemistry CD Package
, 430
CompuDrug, 341, 342, 403
Computational chemistry, 209, 233, 317, 326, 383
Computational science, 209, 212
Computer Physics Communications (CPC) Program Library, 417, 421
Computer-aided drug design, 319
CONCORD
, 415
Concurrence, 210, 215
Concurrent Supercomputing Consortium, 222
Configuration interaction, 245, 248, 254
Configuration partition function, 170, 172
Conformation-dependent properties, 173
Conformational properties, 3, 22, 24, 26, 47, 86, 119, 164, 257
Conformations, 86
Connection Machine, 256, 261, 263, 267, 268, 272
Connolly's method, 98
CONSISTENT
, 412
Consistent force field (CFF), 74, 358
CONSTRICTOR
, 425
ConSystant
, 405
Contexts, 239
Continuum solvation, 1, 6, 10, 32, 45, 54
CONVERT
, 421
Converter
, 411
Convex, 241, 250, 254, 264, 289, 298
Coordination chemistry molecular mechanics, 75
Coordination complexes, 92, 103, 369
Copper complexes, 76, 77, 104, 361
CORINA
, 401
COSMO, 26, 37
Coulomb integral, 16
Coulomb interactions, 6, 26, 90
Coulomb radius, 28
Coupled-cluster calculations, 10, 222, 245, 248, 254
CPKPDB
, 421
CPU (central processing unit), 284
C-QSAR
, 430
Cray machines, 241, 243, 248-250, 254, 258, 259, 261, 265, 271, 272, 275, 290
Cray Research, Inc., 235, 264, 298, 423
Cross section, 279
Cross terms, 162
Cross-correlation matrix, 38
Crowded coordination spheres, 97
Crown ether, 357, 369
CRYSTAL
, 421
Crystal Cell
, 412
Crystal packing, 115
CRYSTAL VISUALIZER
, 395
Crystallographic B-factors, 273
CRYSTL
, 412
Cu(NH3)6^2+, 93
Current Journals of the American Chemical Society (CJACS)
, 320
Customized Polymer Modeling Program
, 410
Cutoff distance, 6, 7
Cyclidene, 105
Cyclobutane, 358, 361
Cyclohexane, 33
Cyclopentadienyl (Cp) ring, 49, 113
Cyclopentanone, 34
Cyclopropanes, 33, 361, 367
Cytochrome P450, 109
Cytosine, 35, 251

2D Organometallic Compound Database
, 428
3D Dictionary of Drugs
, 425
3D Dictionary of Natural Products
, 425
3D Dictionary of Fine Chemicals
, 425
Dangling bonds, 130
DARC-CHEMLINK
, 394
Daresbury Laboratory, 244, 245
Data locality, 218, 284
Data parallel, 284
Data reuse, 218, 284
Data transfer, 213, 214
Database management, 346
Database searching, 323
Databases of molecular structures, 393, 423
Datalyst II
, 405
Data-parallel environments, 226, 236, 241
Daylight Chemical Information Systems, 337, 342, 349, 426
DAYMENUS
, 337
De novo ligand design, 338, 339
Deadlock, 229, 233, 284
Debye-Hückel parameter, 14, 15
Defect structures, 130
Deformation potentials, 92
DeFT
, 418
Degenerate electronic states, 93
DelPhi
, 411
Density functional theory, 245
Density matrix, 19, 28
DEREK
, 433
Dervish
, 426
Derwent, Inc., 395
Desktop Molecular Modeller,
389
Desolvation, 2, 3
DG II
, 411
DGauss
, 423
DGEOM
, 421
Diagonal force field, 88, 124
Diagonalization, 88, 251, 277
DIANA
, 415
Dichloroethane, 34
Dielectric constants, 4, 7, 15, 17, 31, 94
Dielectric displacement, 13
Dielectric saturation, 5
Diels-Alder cycloaddition, 22, 50
Diethylstilbesterol, 124
Digital, 264, 409
Dihedral transitions, 272
Dihydropyridine, 358
Dimethyl ether, 34
Dimethylacetamide, 35
Dimethylamine, 33
DIOP (diphenylphosphino) butane, 120
Dioxane, 34
Dipa (Di-2-pyridylmethanamine), 110
Dipalmitoylphosphatidylcholine (DPPC), 273
Diphosphine ligands, 119
Dipole moment, 4, 19
Direct SCF method, 247, 250-252, 255
DISCO
, 245, 250, 252, 299, 300, 415
Discover
, 257, 270, 276, 300, 411
Discover force field, 332, 334, 358
DISGEO
, 421
DISMAP
, 393
Dispersion, 5, 6, 24, 89
Distance class algorithm, 269
Distributed Chemical Graphics, Inc., 397
Distributed computing, 285
Distributed concurrent parallel computing, 253
Distributed coupled-cluster algorithm, 255
Distributed data, 285
Distributed data technique, 242, 251, 255, 283
Distributed global memory, 285
Distributed memory, 285
Distributed memory algorithms, 253
Distributed-memory MIMD supercomputers, 249, 257, 259, 261, 263
Disulfides, 128
DL POLY
, 271
DMol
, 200, 335, 419
DNA, 15, 24, 246
DNA-drug binding, 274
DNA/RNA Builder
, 405
DNMR6
, 421
DOCK
, 340, 426
Domain decomposition, 285
Dopamine, 51
Downsizing, vi
DRAW
, 393, 421
Drawing chemical structures, 338
DREIDING force field, 77, 99, 109, 117, 120, 332, 334, 359
Drug discovery, vi, 4
Drug Discovery Workbench
, 414
DRUGIDEA
, 404
DSSLIB
, 235
Dummy atom, 102, 113, 114, 118
Dusty deck, 226
Dynamic load balancing, 239, 248
Dynamic rotational isomeric state model (DRIS), 175
Dynamic structures, 273

ECEPP
, 11, 300, 332, 411, 421
Effective ionic radius, 16
Electric displacement vector, 15
Electric field, 13
Electric polarization free energy, 16
Electrolyte solutions, 14, 15
Electron correlation, 24, 253
Electron density, 90
Electron diffraction (ED), 125
Electron paramagnetic resonance spectra, 77
Electron repulsion integrals (ERI), 247, 251
Electronegativity effects, 127
Electronic Diffraction Database (EDD)
, 396
Electronic mail addresses, 386
Electronic spectra, 25
Electronic structure, 243
Electrostatic effect, 5, 14
Electrostatic interactions, 6, 7, 81, 85, 90
Electrostatic polarization, 54
Electrostatic potential, 12, 23, 39
Electrostatic solvation free energies, 22, 41
Elimination, 119
ELUEX
, 404
Empirical force fields (EFF), 332, 355
Enamines, 367
EndLink
, 405
EndNote
, 405
EndNote Plus
, 405
End-to-end distance, 166, 182
ENP (electronic, nuclear, polarization) term, 4, 6, 7, 12, 14, 17, 22, 24, 31, 53, 54
Entropy, 5, 6, 9
Enzyme active site, 2, 3
EnzymeKinetics
, 392
Enzymix
, 414
EPEN/2 force field, 359
Ephedrine, 126
Epoxides, 364
Equation of motion, 161
EQUIL
, 405
Equilibria, 49
Equilibrium constant, 8, 42
Equilibrium geometry, 82, 102
EROS
, 401
ESCALC
, 391
ESP (Experimental Section Processor), 392
ESTAR
, 421
Esters, 367
Estrogen, 124
ETA-10E, 248
Ethane, 33, 85
Ethanethiol, 34
Ethanol, 34
Ethene, 33
Ethers, 359, 362
Ethylamine, 33
Ethylene, 87
Ethylenediamine, 75, 103
Euler integration scheme, 268
EUREKA
, 425
European Molecular Biology Laboratory, 415
Ewald summation, 129, 267, 268
Excess entropy of solution, 9
Exchange repulsion, 6
Excited states, 106
Execution time, 219
Exoanomeric stabilization, 53
Experimental data, 91
Explicit parallel programming languages, 231
Explicit-solvent approaches, 5
EXPOD
, 430
Exposed area, 30
Express
, 227, 229, 241
EXTOIN
, 393

Fachinformationszentrum (FIZ) Karlsruhe, 395
Fast Fourier transform (FFT), 277, 278
Fast multipole expansion (FME), 267, 269, 276
Fat tree, 285
FCD-3D
, 427
FCI
, 422
FDCALC
, 391
FDPB, 33, 37, 39
Fermi-boson model, 274
Ferrocene, 93, 113, 114, 358, 365
Ferrocenophanes, 114
Ferrochelatase, 109
Fiber Distributed Data Interface (FDDI), 241, 285
File transfer protocol
, 385
Fine grained ratio, 214
Fingerprint
, 426
Finite difference method, 14, 15, 279
Finite difference Poisson-Boltzmann (FDPB) method, 36-39
First coordination shell, 95
First hydration shell, 5, 10, 11, 15, 17, 27, 54
Flex
, 430, 437
Floating point model, 76
FLOPS, 214, 285
Flory-Huggins formula, 9
Fluorites, 129
Fock matrix, 242, 247, 250, 252
Fock operator, 19
Force constant, 83, 91, 92
Force decomposition, 261-264, 275
Force field parameters, 15, 96, 355
Force fields, 6, 73, 158, 330
Fork-and-join model, 226, 285
Formamide, 21, 22
FORTICON8
, 393, 421
FORTICONMAC
, 393
FORTRAN, 226-231, 240, 251, 263, 280
Fourier expansions, 86, 99
Fourier potential functions, 114, 135
Fourier transform, 279
FPS, 242, 243, 246, 271
Fractal characteristics, 274
Fraser Williams Scientific Systems, Ltd., 388, 27
Free energies, 42, 164
Free energies of transfer, 27
Free energy of solvation, 8-10, 19, 23, 31, 46
Free energy perturbation, 250
Freely jointed chain, 166
Freely rotating chain, 167
FRODO
, 431
Frontier molecular orbital energies, 26
Fujitsu, 266, 271, 272
Functions, 155
Furan, 367

GAMESS
, 240, 244, 245, 298, 299, 300, 335, 419
GAMESS-UK
, 23, 299, 335
Gas-phase properties, 1
Gauche effect, 156
GAUSS2
, 392
Gaussian
, 22, 240, 243, 249, 300, 335, 419, 421
Gaussian basis functions, 215
Gaussian Inc., 298, 335, 342
Gaussian lobe program, 250
GCG Package
, 431
GDFB
, 420
GDFMD
, 420
GDFMOL
, 420
Geared rotation, 122
GeH4, 282
GEMINI
, 426
GEMM
, 431
GenBank
, 394
General purpose molecular modeling, 409
Generalized Born/Surface Area Model (GB/SA), 15, 17, 20, 22, 26, 27, 29, 32, 33, 37, 39, 55
Generalized reaction field, 23, 26
Generic TOPFRAG
, 395
Genetic algorithms, 386
GENIE
, 426, 430
geNMR
, 395
Geometry optimization, 47
GEOMOS
, 25, 26
GEPOL
, 421
Germanes, 124
Germanium, 124
Gigabyte, 285
Gigaflops, 285
Glass transition, 197, 272
Global communications, 262, 275
Globally blocking operations, 228
Globular solutes, 9
Glucose, 14
Glutamate, 127
Glycoside linkage, 357
Glyoxals, 367
Gopher
, 432
GRADSCF
, 420
Gramicidin, 273
GRAMPS
, 429, 432
GRANNY
, 429
Granularity of tasks, 214, 280, 283, 285
Graph theory, 122
Graphical unitary group approach (GUGA), 215
Graphite, 361
Green's function, 26, 282
GRID
, 340, 432
Grid cell plus linked list, 260
GRIN
, 432
GROMOS
, 257, 259, 260, 262, 270, 275, 276, 299, 411
GROMOS force field, 332, 359, 386
GSTAT
, 428
Guanine, 35, 40

H2, 279
H2CO, 282
H2ION
, 392
H3O+, 35
H3PO3, 362
HADES algorithm, 129
Halides, 362, 363
HAM/3
, 393
Hamiltonian operator, 18
HAMOG
, 389
Hampden Data Services, Ltd., 396
Harmonic function, 99
Hartree-Fock (HF) algorithm, 18, 19, 24, 221, 249, 250
Hawk Scientific Systems, 349, 404
HAZARDEXPERT
, 404
HC2-, 35
Health Designs, 349, 408
Heat bath, 13, 264
HelicalWheel
, 431
Helios transputer networks, 251
Heme, 357
Henry's law, 8
Heterocycles, 364, 367
Hewlett Packard, 241
Hexane, 33
Hierarchical methods, 267, 276
High performance computing, 209, 212
High Performance FORTRAN (HPF), 226, 241, 285
High spin complexes, 76
Higher Dimension Research, Inc., 410
HINT
, 432
HMO
, 392
HO2-, 35
Homogeneous catalysts, 118
Homology
, 411
Homopolymer melts, 198
Homopolymers, 150
HONDO
, 244, 299, 335, 420, 422
HOOK
, 414
HPLC-METABOLEXPERT
, 403
HS-, 35, 49
Hybrid orbital nonorthogonality functions, 101
Hybrid quantum mechanics/molecular mechanics approach, 27
HYCOIN
, 420
Hydride, 362
Hydrodynamics, 266
Hydroformylation, 118
Hydrogen bonding, 3, 5, 24, 25, 40, 41, 53, 246, 356, 361, 369
Hydrogen peroxide, 85
Hydrogenation, 118
Hydrophilic hydrogen, 30
Hydrophobic effect, 5, 48
Hydrophobic hydrogen, 30
Hydroxylamine, 367
Hydroxypyridine, 43, 255
HyperChem
, 329, 389
Hypercube computers, 256
Hypercube, Inc., 349, 389
Hypervalent inorganic systems, 102

IBM, 244, 299, 420
IBM Almaden Research Center, 260, 299
IBM machines, 234, 242, 243, 246, 280, 283, 293
Ideal gases, 9
Ideal solutions, 9
IDEAZ
, 299
Imines, 362
Index of refraction, 14
Indistinct topologies, 93, 102
INDMOL
, 250
INDO method, 25
INDO/CI, 109
Induced polarization charges, 23
InfoChem Database
, 425
Inhomogeneous dielectric constant, 5
INMOS Transputer, 230, 261, 262, 272
Inorganic Crystal Structure Database
, 395
Inorganic molecular modeling, 74
Inorganic polymers, 132
Inorganic systems, 91
Insight II
, 411
Insight/Discover
, 325, 343, 411
Insight Xpress
, 411
InStar Software AB, 390
Institute of Scientific Information, Inc., 399
Integral computation, 216
Integral transformation, 253
Intel, 239, 299
Intel machines, 222, 231, 234, 245, 249, 250-255, 257, 261, 265-267, 269, 270, 274, 275, 291, 292
Interaction potentials, 247
INTERCHEM
, 421
Interleukin-1ß, 273
Internal coordinates, 80, 103
International Centre for Diffraction Data, 396
Internet, 253, 385
Interphases
, 412
Interprocessor communication, 221
Ionic bonding, 94
Ionic strength, 15
Iowa State University, 244
IRMA
, 411
Iron, 357
Iron carbonyl, 92
Ising model, 256
ISIS
, 336, 426
ISIS/Draw
, 427
Isodensity surface, 19, 31, 45
Isodesmic reactions, 120
Isoefficiency function, 225
Isopropanol, 40
Isopropyl chloride, 34
Isotactic polymers, 117
Isoxazole, 364
Isoxazolone, 43, 46
IvorySoft Scientific Software, 395

Jahn-Teller distortions, 93
Jet Propulsion Laboratory, 276, 281
JETNET
, 422
JMP
, 401
Job opportunities, v
Joblessness, vi
Journal of Chemical Education
, 401
Journal Of Chemical Information and Computer Sciences
, 321
Journal of Computational Chemistry
, 321, 322, 323
Journal of Computational Polymer Science
, 150
Journal of Computer-Aided Molecular Design
, 322
Journal of Medicinal Chemistry
, 321, 324
Journal of Molecular Graphics
, 322
Journal of Physical Chemistry
, 321
Journal of the American Chemical Society
, 96, 321, 324

Kekulé
, 402
Kendall Square Research, 241, 293, 299, 300
Ketene-imine cycloaddition, 22
Ketones, 360, 367
KGNGRAF
, 420
KGNMOL
, 243, 420
KGNNCC
, 420
Kilobyte, 286
Kinemage
, 402

LabADVISOR
, 405
LabManager C/S
, 402
LabSystant
, 392
LabVantage
, 402
Lactams, 362
Lacunar cyclidenes, 105
Langevin dynamics, 268
Lanthanide shift reagents, 76
LAPACK
, 234
Latency, 241, 286
Lattice simulations, 256
Latticepatch
, 433
LCAP project, 240-247
LEAPFROG
, 415
Lennard-Jones benchmark, 257, 261, 262, 264, 275
Lennard-Jones nonbonded potential, 89, 90, 109, 180, 265
Lewis structures, 79, 102
LHASA
, 337, 433
Ligand design, 339
Ligand field strength, 77
Ligand repulsive energy, 112
Ligand site interchange, 92
Ligand steric effects, 111
Ligands, 75, 93
LIGHT
, 433
Linda, 227, 230, 272
Linear algebra, 233
Linearized Poisson-Boltzmann equation, 15
Linked-cell method, 259, 263, 269
Lipid bilayer, 273
Liquid solutions, 1
Load balance, 215-219, 224, 227, 236, 250, 262, 265, 266, 271, 275, 280, 283, 286
Local hyperspherical surface function (LHSF), 281
Local solvent, 30
Locality of memory reference, 224
Localized bonds, 80
Localized coordinate system, 101
Locally blocking operations, 228
LOGKOW
, 402
Long-chain molecules, 9
Long-range effects, 267, 268
Long-range MD, 276
Low spin complexes, 76
LUDI
, 340, 411
Lysozyme, 274

MACCS
, 336
MacImdad
, 339
Macintosh, 272, 387
MacMimic
, 329, 390
Macrocyclic hole sizes, 77
Macrocyclic ligands, 75, 104
MacroModel
, 17, 120, 326, 331, 386, 412
Macromolecules
, 151
Macromolecules, 263
Macrotasked computing, 286
Madelung potential, 129
MAGE
, 402
MAGIC
, 401
Makromolekulare Chemie: Theory and Simulation
, 150
Manolopoulos algorithm, 281
Many-body effects, 6
Many-body perturbation theory (MBPT), 222, 247, 254
Maple
, 403
MARDIGRAS
, 415
MASCA
, 391
MasPar MP-1, 282, 294
Massively parallel processing (MPP), 210, 231, 244, 254, 286
Mathcad
, 403
MATLAB
, 403
Matrix multiplication method, 171
MAXWELL
, 421
Maxwell Online, 394
Maybridge93
, 426
MCSS
, 414
MD Display
, 421
MDDR-3D
, 427
MDL Information Systems, 337, 341, 342, 344, 349, 426
Me2NH2+, 35
Me2OH+, 35
Me3NH+, 36
Medchem Project, 340
MEDIT
, 412
MEDLARS
, 395
MEDTOOL
, 401
Megabyte, 286
Megaflops, 286
Megalon, 399
Meiko, 230, 263, 295, 300
MELD
, 420
Memory access, 213, 214
MeNH3+, 35
Menschutkin reaction, 24
MEOH2+, 35
Merck Molecular Force Field (MMFF), 359
Merlin
, 426, 430
MeSH2+, 35
Message passing, 227, 237, 239, 241, 263, 283, 286
Message-passing interface (MPI), 228, 229, 234, 238
METABOLEXPERT
, 403
Metal carbonyl clusters, 121
Metal clusters, 93
Metal-ligand nonbonded models, 94
Metallocenes, 93, 113, 117, 358
Metalloproteins, 357, 369
Metals and complexes, 364
METAPOCS, 129
Methane, 33, 40, 81
Methanethiol, 34
Methanol, 34
Methoxide, 42
Methyl acetate, 34
Methyl chloride, 2, 34
Methylacetamide, 35
Methylamine, 33
Methylguanine, 35, 40
Methylpropane, 33
Methylthymine, 54
Metropolis algorithm, 165, 181, 194
Metropolis-Monte Carlo, 246
MicroChem
, 390
MICROMOL
, 251
Microtasked computing, 286
MidasPlus
, 433
Mimic, 329
Minimization algorithms, 74
MINITAB
, 404
MINP
, 412
MIPS, 286
Missing parameters, 355
MLDC8
, 393
MM2
, 393, 412, 422
MM2 force field, 78, 104-108, 113, 115, 116, 118, 121, 123-125, 134, 158, 331, 332, 342, 359, 413
MM2' force field , 367
MM3
, 412, 422
MM3 force field, 78, 79, 82, 83, 87, 89, 90, 100, 115, 123, 125, 128, 132, 331, 342, 367
MM3* force field, 368
MMCC Results
, 321, 343
MMI, 122, 123, 127
MMP2 force fields, 112, 117
MMX force field, 112, 331, 332
MNDO
, 126, 127, 300, 421, 423
MNDO molecular orbital method, 24
MNDOC
, 421
MOBY
, 330, 390
MODEL
, 412
Modeler
, 404
Moderately parallel computers, 296
Modified Buckingham potential, 89
Modified MM2, 114
MOIL
, 413
MOLCAD
, 415
MOLCAS
, 420, 421
MOLCONN-X
, 404
MOLDEN
, 421
MOLDRAW
, 393
Molecular Animator
, 404
Molecular Applications Group, 402
Molecular Arts Corporation, 400
Molecular database management, 336
Molecular Design Ltd., 332
Molecular Discovery LTD., 432
Molecular dynamics (MD), 151, 161, 183, 186, 222, 227, 228, 240, 242, 246, 247, 250, 260, 265, 271, 332, 346, 355
Molecular electrostatic potential, 251
Molecular Graphics
, 404
Molecular graphics, 398, 429
Molecular mechanics, 5, 10, 15, 54, 73, 79, 121, 151, 158, 250, 331, 346, 347, 355
Molecular modeling, 1, 10, 325, 383
Molecular modeling software, 317
Molecular Motion and Mechanics
, 392
Molecular orbitals, 19
Molecular Presentation Graphics
, 404
Molecular properties, 9
Molecular Simulations Inc., 298, 325, 328, 341-344, 349, 357, 413, 424
Molecular Silverware
, 415
Molecular topology, 74, 79
Molecules
, 405
MOLFIT
, 421
MOLGEN
, 391
MOLIDEA
, 404
Møller-Plesset perturbation theory, 245, 248, 256
MOLSCRIPT
, 434
MOLSIMIL
, 422
MOLSVMAC
, 393
MOLVIB
, 393
MOLVIEW
, 393
MOLY-86
, 421
MOLYROO
, 393
MOMEC force field, 368
Monopole approximation, 90
Monovacant octahedral coordination, 92
MONSTERGAUSS
, 23
Monte Carlo simulations, 151, 164, 179, 190, 227, 242, 243, 247, 256, 355
MOPAC
, 25, 26, 299, 300, 333, 342, 386, 393, 421
MOPC
, 393
MORATE
, 422
Mordenite, 132
Morse function, 82, 83, 99
Mosaic
, 434
MP2
, 247
MPCedar
, 264
mpp
, 405
MPP hardware and software, 288
MPSCF
, 249
MPSLIB
, 235
MS
, 421
MSEED
, 421
MSP
, 434
Mulliken charges, 29, 43
MULTIC
, 412
Multiple instruction, multiple data programming (MIMD), 226, 228, 229, 236, 241, 261, 262, 270, 272, 276, 278, 280, 282, 286
Multiple-time-scale MD methods, 257, 268
Multipolar expansion, 19, 21, 22, 26, 40, 45
Multipole moment, 4
Multireference configuration interaction, 10, 215
Multitasked computing, 286
Multi-threaded computing, 286
Myoglobin, 92

N2, 94
N3-, 35
NAMOD
, 393
NanoVision
, 339, 405
Naphthalene, 123, 251
National Center for Supercomputing Applications, 434
National Institute of Standards and Technology, 396
National Institutes of Health, 270, 394, 398, 431, 433
Natural bite angle, 120
NCSAdisco
, 422
nCUBE processors, 249, 261, 266, 271, 274, 275, 280, 282
NDDO approximation, 25, 29, 31
N-DEE
, 391
NEMESIS
, 391
Network Linda
, 241
Networked supercomputing, 252
Networks
, 412
NEWS grid, 268
Newton's equations, 247, 257, 260
NEWZMAT
, 419
NH3, 49
NH3/HCl complex, 23
NH4+, 35
Nickel complexes, 75, 358
NIST Crystal Data File
, 396
NIST Structures and Properties Database
, 396
Nitramines, 362
NITRO
, 415
Nitrobenzene, 251
Nitroenamines, 22
Nitrosopyrrolidines, 362
Nitrotoluene, 253
NM Display
, 421
NMR, 107, 114-116, 124, 125, 128, 181, 272, 273
NMR ANALYSIS
, 411
NMR Database,
411
NMR1
, 415
NMRchitect
, 411
NMR-Compass
, 414
NMR-Pipe
, 414
NMRZ
, 415
N.N. Charge
, 405
NO2, 362
NO2-, 35
NO3-, 35, 49
NOEL
, 421
NOEMOL
, 421
Nonbonded cutoff distances, 126, 186, 259
Nonbonded interactions, 79, 80, 162, 81, 271
Nonblocking operations, 228
Nondeterminism, 238
Nonideal entropic corrections, 9
Nonideality, 9
Nonuniform memory access (NUMA), 213, 218, 224, 226, 283, 286
Norbornadiene, 92, 119
NorMode
, 393
Nucleic acid bases, 54
Nucleic Acid Database (NDB)
, 396

O
, 434
O2, 94
O2<-, 35
Oak Ridge National Laboratory, 237
occam, 230, 250, 261, 263, 265
Octane, 33
Octanol/water partition coefficient, 340
Off-diagonal terms, 88
OH-, 35
Ohio Supercomputer Center (OSC), 385
Olefin insertion, 117, 118
Oligonucleotides, 76
One-electron orbital energies, 19
Onsager model, 20, 53
Onsager sphere, 247
Open software foundation, 286
OpenMolecule
, 435
Operating system (OS), 286
OPLS force field, 16, 17, 39, 54, 332, 368
ORAC
, 427
Orbital overlaps, 89
OREX ExpertSystem
, 396
Organic chemistry, 386
Organic compounds, 48
Organometallic chemistry, 386
Organometallic complexes, 112
Organophosphorous compounds, 125
Organo-selenium, 129
Organo-tellurium, 129
Organotin compounds, 125
Origin
, 405
OSAC
, 427
Ostwald convention, 8
Out-of-plane angle, 87
Outokumpu HSC Chemistry
, 406
Oxford Electronic Publishing, 389
Oxford Molecular Ltd., 341, 342, 344, 349, 391, 425
Oxirene, 363

Pacific Northwest Laboratory, 239, 244
Pair interactions, 5, 6, 258
Palladium complexes, 116
Palmitoyl-2-oleoylphosphatidylcholine (POPC), 273
PAP
, 421
Paradox
, 406
ParaGraph
, 237
Parallel computing, 213, 221
Parallel coupled-cluster algorithm, 255
Parallel execution time, 222
Parallel linear algebra, 232
Parallel molecular dynamics, 267, 272, 274
Parallel programming, 224, 225, 235, 241, 260
Parallel virtual machine, 287
Parallelism, 210
Parallelized computer codes, 240
Parallelized link cells algorithm, 256
PARAM, 250
Parameterization, 74, 77, 78
Parameters, 91, 158, 355
ParaSoft Corp., 229
Pariser-Parr-Pople (PPP) approximation, 249
Parsytec, 230, 251
PARTI, 270
Partial charge, 6, 17, 23, 28, 39, 53, 55, 90
Partial mesh algorithms, 267, 276
Partition function, 164
PC-Chemmod
, 388
PCILO
, 393, 421
PCM (Polarized Continuum Model), 23, 24, 26, 37, 46
PCMCAD
, 411
PC-Mendeleev
, 392
PCMODEL
, 112, 327, 331, 391, 406
PC-PDF (Powder Diffraction File)
, 396
PCmodels
, 426
PC-PROT+
, 391
PC-TAMMO+
, 391
PDM
, 421, 422
PeakFit
, 405
PEF force field, 368
PEFF
, 422
Penicillin, 362
Pentane, 170
PEPA
, 421
PEPTIDESTRUCTURE
, 431
Performance analysis, 235
Pericyclic reactions, 50
Periodic boundary (PB) conditions, 162
PETRA
, 401
Pharmaceutical industry, v
Pharmacophore determination, 339
Pharmacophore Identification
, 410
Phase Diagram
, 412
Phase diagrams, 257
Phase space, 6
PhCO2-, 36
Phenols, 34, 359
Phenoxide, 49
PhO-, 36
Phonon dispersion curves, 130
Phosphate esters, 128
Phosphates, 128, 358, 368
Phosphatidylcholine, 273
Phosphine ligands, 120
Phosphines, 361
Phospholanium salts, 127
Phospholipids, 363
Phosphonates, 368
Phosphoranium salts, 127
Phosphorous compounds, 127, 357, 363
PHOTO
, 420
Photophysical properties, 106
Photosynthetic reaction center, 264, 274
Pi complexes, 76, 100, 112
Pi-bonded organometallics, 102
PICL, 237
PileUp
, 431
Pimms
, 425
Pipeline computing, 287
Piperazine, 48, 104
Pitzer-type torsions, 75
PKALC
, 404
PLH-91
, 420
PLTCOR
, 406
PLUTO
, 428
PM3 method, 25, 26, 48
PM3-SM3, 31, 44, 45, 52, 54
POCKETT
, 421
Points-on-a-sphere model, 97, 113
Points-on-an-equipotential-surface model, 97
Poisson equation, 12, 14, 31
Poisson-Boltzmann models, 12, 14, 40, 54
Polaris
, 414
Polarization, 4-6, 12, 14, 17-19, 22, 31, 42, 90
Polarization functions, 222
POLLY
, 435
POLYATOM
, 393
Polycarbonate chain, 155
Polydimethylsilane, 133
Polyene, 249, 363
Polyethylene, 132
Polygen, 325
POLYGRAF
, 325
Polymer reference site interaction model, 198
Polymer solutions, 9
Polymer systems, 268
Polymerization, 115, 117, 282
Polymerizer
, 412
Polymers, 9, 149, 132, 251, 266
POLYMOL
, 422
Polymorph Predictor
, 414
POLYRATE
, 422
Polysilanes, 122, 123, 133, 363
Polyview
, 434
Pool, Heller, and Milne, Inc., 408
Porous silica, 274
Porphyrins, 108-110, 357, 363, 364, 369
POSSUM
, 415
Post-Hartree-Fock, 249
Potential energy expressions, 74, 78, 81
Potential energy functions, 135, 158, 162, 355
Potential energy surface, 80, 86, 98, 119, 164, 215, 255
Potential of mean force, 2, 18, 20
PowerSearch
, 387
PPP-MO
, 421
PREKIN
, 402
Pressure bath, 264
Prism
, 406
Process groups, 238, 287
Processing element, 286
Procheck
, 427
Pro-Cite
, 406
PRODEN
, 421
PRO-EXPLORE
, 391
Profiles-3D
, 412
Program Composition Notation, 231
Project Seraphim, 391
PROLOGD
, 404
PROLOGP
, 404
PROLSQ
, 429, 435
Prometheus
, 413
PRONET
, 420
Propane, 33
Propane-1,2,3-triamine, 110
Propanol, 34
Propanone, 34
Propanoic acid, 34
Propene, 81
Propene oligomerization, 118
PROPHET
, 330, 413
Propylamine, 33
Propyne, 33, 41, 42
PRO-QUANTUM
, 391
PRO-SIMULATE
, 391
PROTEAN II
, 393
PROTECT
, 433
Protein crystallography, 386
Protein Data Bank
, 337, 386, 427
Protein Expert
, 407
Protein Identification Resource (PIR), 393
Protein Predictor
, 405
Protein Science
, 402
Protein simulation, 267
PROTEINS
, 7, 421
PROTEP
, 415
Proteus Molecular Design Ltd., 413
Proton tunneling, 246
Prous Science Publishers, 394
PSDD
, 421
Pseudospectral SCF, 225
PS-GVB
, 423
PSI
, 423
PSI INTERNATIONAL, INC., 402
PsiBase
, 396
PsiGen
, 397
Pt50(CO)48, 93
PtCl4^2-, 94
Pterin cation, 357
Publication record, 319
PVM
, 227, 228, 241
Pyridine, 33, 49
Pyridine.H+, 36
Pyridone, 43, 46, 255
Pyridylmethanamine, 110

QCFF
, 368, 421
QMDCP
, 420
QREG
, 430
QSAR-PC
, 407
QSPR
, 412
QSPR-Polymer
, 414
QUANTA
, 126
Quanta/CHARMm
, 325, 343, 413
Quantitative structure-activity relationships (QSAR), 340, 341
Quantum chemistry, 18, 153, 227, 240, 242, 333, 346, 415
Quantum chemistry calculations, 242, 416
Quantum Chemistry Program Exchange (QCPE), 332, 333, 338, 341, 393, 417, 421
Quantum dynamics, 276
Quantum mechanical tunneling, 7
Quantum Theory Project, 416
Quartz, 130, 132
QUASAR
, 407
Quasi-classical rate constant calculations, 278
QUEST
, 428
QUEST-3D
, 428
Questel, 394

Radial distribution functions, 7
Radicals, 361, 367
Radius of gyration, 182
RAIN
, 407
RasMol
, 435
RASTER3D
, 435
Rational design, 78
REACCS
, 336, 427
Reaction coordinates, 22, 24
Reaction databases, 336
Reaction dynamics, 240
Reaction field, 4, 15, 18, 21, 26
Reactive infinite-order sudden approximate (RIOSA) methods, 278, 280, 281
Reactive scattering, 276
REATOM
, 420
RECEPTOR
, 415
Redox behavior, 106
Reference interaction site model, 198
Regiochemistry, 120
Relaxation time, 15
Remote procedure call, 229
Replicated algorithms, 240-243, 245, 251, 256, 257, 262, 267, 270
Replicated data, 287
Replicated systolic loop, 263
Reptation, 180
Restructuring, vi
Revision control, 287
Rhodium, 369
RIAS
, 422
Ribbons
, 435
Ribonuclease, 127
RING
, 393
RIS
, 412
RISC chip, 243
Rotation barriers, 51, 85, 91, 125, 177
Rotational isomeric state model (RIS), 154, 169
ROVI
, 421
RRKM
, 421
Ruffling, 108
Rule-based parameterization, 99

S1 spatial decomposition algorithm, 266
Sabre
, 388
Saccharides, 357, 368
Sadtler Molecular Structure Search Software
, 397
Sampling errors, 6, 7
San Diego Supercomputer Center, 245
Sandia National Laboratory, 235, 244
SAS
, 386
SAS Institute, Inc., 401
Scalable algorithm, 225
Scalability, 222, 224, 257
ScaLAPACK
, 234
Scaled-particle model, 24
SCARECROW
, 436
SCHAKAL
, 407
Schrödinger equation, 153, 276, 279
Schrödinger, Inc., 349, 423
SciAn
, 436
SCIBASE
, 393
Scientific literature, 319
SciLogP
, 407
SciVision, 407
SciWords
, 405, 408
SCRF (Self Consistent Reaction Field), 25, 46
SEAL
, 421
Search/Compare
, 411
Self-consistent field (SCF), 19, 225, 227, 245
Self-diffusion coefficient, 273
Semichem, 333, 349, 417
Semiconductors, 282
Semiempirical molecular orbital models, 5, 10, 24, 245
Sequential codes, 218
Serena Software, 327, 341, 342, 344, 349
Serial execution time, 222
Serial machines, 210
Serratus
, 425
SHAKE
, 260, 264, 270, 271
SHAPE
, 437
SHAPES force field, 99, 100, 114, 118, 332, 334, 369
Shared counter, 217
Shared memory, 287
Shared-memory MIMD supercomputers, 247, 259
Short-range forces, 261
Short-range molecular dynamics, 261, 264, 272
Si2H6, 282
SIBFA
, 421
Siderophores, 76
SIGFILE
, 430
SigmaStat
, 408
Sigmatropic rearrangement, 50
Silacyclopent-2-ene, 124
Silacyclopent-3-ene, 124
Silacyclopentane, 364
Silane polymers, 132, 134
Silanes, 123, 125
Silicates, 129, 359
Silicon compounds, 363
Silicon Graphics, 272
SILMUT
, 393
Siloxanes, 123, 369
SIMCA-R
, 436
Simulation packages, 269
Simulations, 257
SIMVOL/PLTSIM
, 393, 421
Single instruction, multiple data programming (SIMD), 226, 236, 256, 257, 260, 262, 267, 272, 278, 282, 287
Single program, multiple data model (SPMD), 227, 287
SIRIUS
, 420
Sketcher
, 411
SMx approach, 27, 30, 31, 37, 40, 48, 55
SMx parameterizations, 47
SN2 reaction, 2, 24, 49
Softron Substructure Search System
, 397
Softshell International, 349, 400
Software companies, 319, 350
Software market, 347
Software molecular modeling, 383
Software personal computers, 387
SolidState
, 412
Solute cavity, 18, 23
Solvation effects, 49
Solvation energies, 18, 43
Solvation free energy, 10, 39
Solvation shell, 2-4
Solvent configurations, 9
Solvent effects, 115
Solvent polarization, 16
Solvent radius, 30
Solvent transfer processes, 24
Solvent-accessible surface area (SASA), 9-11, 17, 29, 32, 33, 37, 39
SPARTAN
, 243, 329, 414
SPASMS
, 386
Spatial decomposition, 261, 265, 275
SpecInfo
, 428
SPECS
, 425
Spectroscopic properties, 107
Spectroscopy, 25
Speed-up, 287
Spherical internal coordinates, 101, 114
Spresi93
, 426, 428
Springer-Verlag, 344, 390
Square planar coordination, 92
Square pyramidal coordination, 92
ST2 water, 262
Standard Drugs File
, 425
Standard state, 9
Stannanes, 124
Staphylococcal nuclease, 127
STARLIST
, 430
Static polarizability, 253
STATISTICA
, 408
Statistical sampling, 21
Statistical thermodynamics, 9
Stellar, 259
STEREO
, 427
STERIMOL
, 393
STN EXPRESS
, 397
STN International, 320
Stochastic boundaries, 273
Strain energy, 75, 81
Strainless geometries, 88
Strainless radial surface, 98
Strand, 231
Strand Software Technologies, 231
Strip-mining by atoms, 255
Sulfamic acid, 21
Sulfates, 368
Sulfenates, 364
Sulfides, 128
Sulfones, 128, 368
Sulfur compounds, 363
Sun workstations, 272
Supercomputers, 210
Supermolecule, 5, 21, 25
SUPRENUM, 250, 251
SURFACE
, 429
Surface area, 5, 17
Surface charge densities, 23, 26, 41
Surface tension, 10, 11, 17, 29, 30
SYBST
, 421
SYBYL
, 325, 341, 343, 386, 414
Synchronous communication, 270, 287
Syndiotactic polymers, 117
SYNLIB
, 397
Synopsys Scientific Systems, 349, 398
Synthia
, 412
SynTree
, 392
Systolic loop, 287
Systolic loop algorithm, 256, 263, 266
Systolic replication, 263
Systolic ring architecture, 267

TableCurve
, 415
Tacticity, 117
Task generation algorithm, 217, 238
Task pool, 287
Tautomeric equilibria, 21, 25, 42, 49, 255
Taylor expansion, 82, 86
TCGMSG
, 229, 241, 254
Technical Utilization Corporation, 332
Telmat, 230
Terabyte, 287
Teraflops, 287
Tetrahedral coordination, 92
Tetrahydrofuran, 34
Tetraphenylmethane, 122
Tetraphenylsilane, 122
THEOCHEM
, 322
Thermodynamic and Physical Properties
, 392
Thermodynamic cycle, 2
Thermodynamics of solvation, 8
Thinking Machines, 256, 295, 300
Thiophenol, 34
THOR
, 337, 426, 430
Thymidine, 364
Thymine, 43, 53
Time-dependent Schrödinger equation, 278
Tin, 124
Tokamak Project, 210
Tolerance of latency, 224
Tolman cone angle, 77, 111
Toluene, 33
TOPDRAW
, 408
TOPKAT
, 408
TOPMOST
, 408
Topological drawings, 80
Topology, 288
Torsional angles improper, 80, 84, 87
Torsional angles proper, 84, 85
Torsional potential energy functions, 86
TOXNET
, 398
Trans effect, 93
Transferability, 91
Transition metal clusters, 121
Transition metal complexes, 103
Transition states, 2, 22, 50, 118, 256, 365
Transport coefficients, 257
Transputer, 243, 250, 261-263, 265, 267
Trap, 110
TRIAD
, 415
Trialkyl phosphines, 112
TRIBL
, 421
Trigonal bipyramidal coordination, 92
Trigonal planar coordination, 92
Trigonal prisms, 92
Trigonal pyramidal coordination, 92
Trimethylamine, 33
Trinity Software, 349, 392
Tripos, 325, 328, 332, 341, 342, 344, 349
TRIPOS force field, 369
Tripos, Inc., 387, 414, 428
Tsar
, 425
TSCA93
, 426
T-shaped coordination, 92
Tuple, 230, 288
TURBOMOLE
, 243, 244, 253, 300, 419

UHBD
, 300, 414
UHGromos
, 300
Umetri AB, 436
UniChem
, 299, 414, 423
Uniprocessors and shared-memory computer systems, 232
Unistat
, 400
U.S. Department of Defense (DOD), 229
United-atom approach, 30, 162
UNITY
, 428
Universal Force Field (UFF), 77, 99, 100, 332, 334 , 369
Universions
, 405
University of California, Berkeley, 398, 424
UNIX
, 218, 226
Un-Scan-It
, 405
Unstrained internal coordinates, 91
UPSHOT
, 237
UPSM
, 235
Urea, 364

VALBOND force field, 101
Valence force fields, 75, 79, 98
Valence shell electron pair repulsion (VSEPR), 97
VAMP, 26, 300
Van der Waals energy terms, 6, 85, 98, 127, 128
Van der Waals interactions, 81, 88
Van der Waals radii, 11, 30, 31, 39, 91
Van der Waals surface, 11, 17, 19, 22, 45
Vapor pressure, 8
Variable coordination numbers, 96
VAX, 264
Vector computing, 288
Vector processing , 258
Vectorization, 260
Vectorized algorithm, 214
VEGAS
, 401
Verlet algorithm, 186, 267
Very-large scale integration (VLSI), 288
VIBMOL
, 393
VIBPLT
, 412
VIBRAM
, 393
VIBRATE
, 422
Vibrational frequencies, 102
Vinyl ethers, 364, 367, 368
Virtual charge density, 23
Virtual Notebook System
, 409
Virtual topologies, 288
Viscoelasticity
, 412
Viscous fingering, 274
VISION3
, 393
Vitamin B12, 94, 111
VOID
, 422
Volume polarization, 17
VOWT/XMR
, 430
VSSMAC
, 393

Water, 4, 7, 11, 21, 30, 35, 41, 55, 83, 88, 93, 97, 260, 272
Wavefunction, Inc., 330, 342, 344, 349, 414
Wave-packet algorithm, 278
WDI93
, 426
WHAT IF
, 415
WIEN93
, 300
WODCA
, 401
Workstation clusters, 227, 228, 234, 239, 244, 252, 296
Workstations, 210, 211

Xenobiotic Metabolism
, 427
X-GEN
, 414
xHPF
, 227
XMOL
, 436
Xpdb
, 437
X-PLOR
, 264, 299, 338, 414
XtalView
, 437

Yak
, 416
YETI
, 94, 95, 416
Yeti force field, 369

Zeise's salt, 93, 135
Zeolite cage, 78, 129
Zeolites, 131, 359
Ziegler-Natta catalysis, 117
Zinc complexes, 110
ZINDO
, 333, 387, 389
Zirconium, 359

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