Journal of Computational Chemistry 2002: Vol 23 Index

15 Pages·2002·3.2 MB·English

Joiiriiiil of
Computational
Chemistry
Author Index to Volume 23
Afaneh, A. T, See Helal. M. R.. %6 Ball. K. D. Brickmann, .1. See Exner. T. E.. 1176;
Ahlrichs, K. —; Erman. B.; Dill. K. A.: The Elastic 1188
—; Tsereteli. K.: Efficient Linear Algebra Net Algorithm and Protein Structure Brooks. C. I... in. See Dominy B. N.
Routines for Symmetric Matrices Prediction. 77 See Price D. J.. 1(W5
Stored in Packed Form. 306 Barone. V. See Benzi, C.. 341 Bruice, T. C. See Kahn. K., 977
Aleman, C. See Leon. S.. 6S5 See Langella. E.. 650 Bruni, .A. T,
Alexov, E. See Rocchia. W.. 128 Barril, X. See Munoz. J.. 554 —; Leite. V. B. P.; Ferreira, ivi. M. C.:
Aniatatsu, V. Barthe, P. Conformational Analysis: A New
Ah Initio Study on the Electronic —; Roumestand. C.; Demene. H; Chiche. Approach by Means of
Chemometrics. 222
Structures of Styrene in the Eranck- L.: Helix Motion in Protein C12A-
Condon Region. 928 pj^vA/(/>/. qC Molecular Buenker, R. .1.
—; Whitten, J. L.: Izgorodina. E. L:
Ah Initio Study on the Photochemical Dynamics Simulations and Multifield
Liebermann. H.-P.; Kokh. D. B.: Use
Behavior of Styrene. 950 NMR Relaxation Data. 1577
of Exchange Maximization to
Andre, See Jacquemin. D.. 1430 Basch, H. See Torrent. M.. 59
Generate Starting Vectors for Self-
Antony, ,1. Bashford. D. See Onufriev. A.. 1297
Consistent Field Calculations on
—; Gresh, N.; Olsen. L; Hemmingsen. L.; Bauer, R. See Antony. J.. 1281
Metal Cluster/Adsorbate Systems. 943
Schofield. C. J.; Bauer. R.: Binding of Bayiy, C. I. See Jakalian. A.. 1623
Bultinck, P.
D- and t.-Captopril Inhibitors to Beck, M. E. See Klamt. A.. 275
—; Augustynen, S.; Hilbers, H. W.; Moret.
Metallo-/3-Lactamase Studied by Bedrov, 1). See Smith. G. D.. 1480 E. E.; Tollenaere. J. P.: Generate: A
Polarizable Molecular Mechanics and Bennema, P. See Van de Streek. J.. 365 Program for 3-D Structure Generation
Quantum Mechanics. 1281 Benzi, C. and Conformational Analysis of
Appadoo, I). See Jiang. H.. 1220 —; Improta. R.; Scalmani. G.; Barone. V.: Peptides and Peptidomimetics. 746
Arbez-Gindre, C. See Calaminici. P.. 291 Quantum Mechanical Study of the Biirger, T. See Klamt. A.. 275
Arbuznikov, A. See Kaupp. M.. 794 Conformational Behavior of Proline Bush. B. E. See Sigfridsson. E., 351
Arkin, H. See Ya^ar. F..1127 and 4R-Hydroxyproline Dipeptide Busold. M. See Strassner. T.. 282
Arnautova, Y. A, See Scheraga. H. A.. 28 Analogues in Vacuum and in
Assfeld, X. See Ferre. N.. 610 Aqueous Solution. 341
Cagin, T, See Sefeik. J.. 1507
Auer, A. A. Beran, K, A. See Greene. K. R.. 938
Cai. W.
—; Helgaker. T.; Klopper. W.: Software Berg, B. A. See Ya^ar. F..1127
—; Shao. X.: A Fast Annealing
News and Updates: Basis-Set Berne, B. .1, See Kaminski. G. A.
Evolutionary Algorithm for Global
Completeness Profiles in Two Beveridge, 1). L. See Jayaram. B.. 1
Optimization. 427
Dimensions. 420 Biegler-Kiinig, E.
Cai, Y.-I).
Augustynen, S, See Bultinck. P.. 746 —; Schonbohm. J.: Update of the
—; Liu. X.-J.; Xu. X.-B.; Chou. K.-C.:
Autscbbac'h, J. AlM2(KK)-Program for Atoms in Support Vector Machines for
—; Siekierski. S.; Seth. M.; Molecules. 1489 Predicting HIV Protease Cleavage
Schwerdtfeger. P.; Schwarz. Bliznyuk, A. A. See Titmuss. S. J.. 1314 Sites in Protein, 267
W. FI. E.: Dependence of ReLiivistic Bobrovvski, M. Calaminici. P.
Effects on Electronic Configuration in —: Liwo. A.; Oldziej. S.; Jeziorek. D.; —; Jug. K.; Kdster, A. M.; Arbez-Gindre,
the Neutral Atoms of d- and f-BlcK’k Ossowski. T.: Ah Initio Study of the C.; Screttas, C. G.: Mechanism for
Elements. 804 ■Mechanism of Singlet-Dioxygen Large First Hyperpolariz.abilities of
Addition to Hydroxyaromatic Phosphonic Acid Stilbene Derivatives.
Compounds: Negative Evidence for 291
Babar, I. See Doruker. P.. 119 the Involvement of Peroxa and Calda.s, M. J. See Davila. L. Y. A., 1135
Baker, Endoperoxide Intermediates. 1076 Cao, Y. X. See Kaminski. G. A.
—; Pulay, P.: An Efficient Parallel Borodin. O. See Smith, G. D.. 1480 Carpenter, .1. E.
Algorithm for the Calculation of Brady, .1. VV. See Kuttel. M.. 1236 —; Christoffels. A.; Weinbach. Y.; Hide.
Canonical MP2 Energies. 1150 Brenner, V. See Derepas. A.-L., 1013 W. A.: Assessment of the
1674 Author Index • Vol. 23, So. 16 • Journal of Computational Chemistry
Paralleli/ation Approach of d2_cluster Dallos. M. Doruker, P.
for High-Performance Sequence —; Lischka. H.; Ventura do Monte. E.; —; Jernigan. R. L.; Bahar. 1.; Dynamics of
Clustering. 735 Hirsch. M.; Quapp. W.: Large Proteins Through Hierarchical
Computation of Pressure Components due Determination of Energy Minima and Levels of Coarse-Grained Structures.
to Class II Force Fields. 667 Saddle Points Using Multireference 119
Case, D. See Onufriev. A.. 1267 Configuration Interaction Methods in Dou, N. See Hori. K., 1226
Castafio, (). Combination with Reduced Gradient Dyall. K. G.
—; Palmeiro, R.; Frutos. L. M.; Follouing; The S„ Surface of HiCO .A Systematic Sequence of Relativistic
Luisandres. J.: Role of Bifurcation in and the T, and Surfaces of .Approximations. 786
the Bond Shifting of .Acetylene. 576
Cyclooctatetraene. 732 Damm. W. See Kony. D., 1416 F^astwood. M. P. See Hardin. C.. 138
Velik, T. See Ya^ar. F..1127 Darden. T. .A, See Perera. L.. 35 Eckert. E. See Klamt. .A.. 275
Champagne, B. See Jacquemin. D.. 1430 Das, .A, See Jayaram. B.. 1 Egan, \V. .1. See Cheng. .A.. 172
See Quinet. O . 1495 David, L. See Luo. R., 1244 Elber, R. See .Meller. J.. 111
Chandrasekhar, .1. See Repasky. M. P.. Davies, E. K. Endo, K. See Ida. T.. 1071
498; 1601 —; Glick. M.; Harrison. K. N.; Richards. See Otsuka. T.. 394
Chaumont, .A. \V. G.: Pattern Recognition and Erman. B. See Ball. K. D.. 77
Exner, T. E.
—; Wipff. G.; .Macrotricyclic Quaternary .Massively Distributed Computing.
—: Keil. M.; Brickmann. J.; Pattern
Tetraammonium Receptors: Halide 1544
Recognition Strategies for Molecular
Anion Recognition and Interfacial Davila. L. Y. A.
Surfaces. I. Pattern Generation Using
■Activity at an Aqueous Interface. .A —; Caldas. M. J.: Applicability of MNDO
Fuzzy Set Theory . 1176
Molecular Dynamics Investigation. Techniques .AMI and PM3 to Ring-
—; Keil. M.; Brickmann. J.: Pattern
1532 Structured Polymers. 1135
Recognition Strategies For Molecular
Chen. 1. .1. Demene, H. See Barthe, P.. 1577
Surfaces. II. Surface
—; Yin. D.; Mackerell. A. D.. Jr.: Demiralp. E. See Sefcik, J.. 1507
Complementarity. 1188
Combined Ah //H'r/o/Empirical Dennis. S.
Approach for Optimization of —; Vajda. S.: Semiglobal Simplex
Fattebert. .|.-I..
Lennard-Jones Parameters for Polar- Optimization and Its .Application to
—; Gygi, F.: Density Functional Theorx
Neutral Compounds. 199 Determining the Preferred Solvation
for Efficient Ah Initio Molecular
Cheng. .A, Sites of Proteins. 319
Dynamics Simulations in Solution.
—; Diller. D. J.; Dixon. S. L.; Egan. De Prolt. E,
662
W. J.; Lauri. G.; .Merz. K. M.. Jr.; —; Van .Alsenoy. C.; Peeters. .A.;
Feng, J.-K. See Liu. J.-J.. 625. 1031
Computation of the Physio-Chemical Langenaeker. W.; Geerlings. P.;
Ferre, N.
Properties and Data Mining of Large .Atomic Charges, Dipole Moments,
—; .Assfeld. .X.; Rivail, J.-L.: Specific
Molecular Collections. 172 and Eukui Eunctions Using the
Force Field Parameters Determination
Chiabrera, .A. See Rocchia. W.. 128 Hirshfeld Partitioning of the Electron
for the Hybrid Ah Initio QM/MM
Chiehe, L. See Barthe. P.. 1577 Density, 1198
LSCF .Method. 610
Choe, V.-K. See Witek. H. A.. 957 Derepas, .A.-L.
Ferreira, M. M. C. See Bruni, ,A. T., 222
Chong, 1). P. See Otsuka. T., 394 —; Soudan, J.-M.; Brenner. V.; Dognon.
Field, M. .J.
Chou. K.-C. See Cai. Y.-D.. 267 J.-P.; .Millie, P.: Can We Understand
Simulating Enzyme Reactions: Challenges
ChristofTels. A. See Carpenter. J. E.. 755 the Different Coordinations and and Perspectives, 48
Cieplak. P. See Orzechovvski. M.. 106 Structures of Closed-Shell Metal
Fink, W. H. See Ko, G. H.. 477
Com ha. P. Cation-Water Clusters?. 1013 Finley, .1. A. See Witek. H. A.. 957
—: Remenyi. R.: .A New Molecular Deumens. E. See Jacquemin, D.. 1430 Fischer, S, See Schwarzl. S. NL, 1143
Mechanics Force Field for the Diaz. N. See Suarez. D.. 1587 Floudas, C. .A. See Klepeis. J. L.. 245
Oxidized Form of Blue Copper Dill, K. A. See Ball. K. D.. 77 Fradera, X.
Proteins. 697 Diller, D. .1. See Cheng. A.. 172 —; Sola, .M.; Electron Localization and
Constans, P. Ding, V.-H. See Liu. J.-J.. 625 Delocalization in Open-Shell
Linear Scaling Approaches to Quantum See Wu. Y.. 1366 Molecules. 1347
Macromolecular Similarity: Dixit. S. B. See Jayaram. B., 1 Franke, R. See Liu. W.. 564
Evaluating the Similarity Eunction. Dixon. S. L. See Cheng. A.. 172 Friesner, R. A. See Kaminski, G. A.
1305 Dognon. .J.-P. See Derepas, ,A.-L.. 1013 Frutos, I.. M. See Castafio. O., 732
Crescenzi, O. See Langella, E., 650 Dolg. M. See Stoll. H.. 767
Cummins, P. L. See Titmuss. S. J.. 1314 Dominy, B. N. Galiicchio, FL
Custodio, R. See Pereira Gomes. .A. S.. —; Brooks. C. L.. Ill: Identifying Native- —; Zhang, L. Y.; Levy. R. M.; The SGB/
1(XJ7 Like Protein Structures Using NP Hydration Free Energy .Model
Czaplewski, C. See Scheraga. H. .A.. 28 Physics-Based Potentials. 147 Based on the Surface Generalized
Author Index • Vol. 23, \o. 16 • Journal of Computational Chemistry 1675
Born Solvent Reaction Field and Henchman. R. H. Iwata, S. See Ikegami. T.. 310
Novel Nonpolar Hydration Free —; McCammon. J. .A.; Extracting Izgorodina. E. 1. See Buenker, R. J.. 943
Energy Estimators. 517 Hydration Sites around Proteins from
(Jao. .1. See Rajamani. R.. % Explicit Water Simulations. 861 .lack, 1). B. See Jakalian. .A.. 1623
(iarci'a-Hernandez. \I. Hermans, ,1. See Kalat. S.. 184 .lacquemin. I).
—; Lauterbach, C.; Kriiger, S.: Matveev. Hernandez. B. See Munoz, J., 554 —. Champagne. B.; .AndrcL J.-M.;
A.; Rdsch. Comparative Study of Herrmann. W. .A. See Strassner. T.. 282 Deumens, E.; Ohrn, Y.: Integral
Relativistic Density Functional Hess, B. .A. See Neugebauer. J.. 895 .Algorithm and Density Matrix
Methods Applied to Actinide Species Hide. \V. .A. See Carpenter. J. E.. 755 Integration Scheme for Ah Initio Band
AcOi^- and AcF^, for .Ac = L'. Np. Higo. .1. See Ono. S., 470 Structure Calculations on Polymeric
834 —; Nakasako. M.: Hydration Structure of Systems. 1430
Garland. .M. See VVidjaja. E.. 911 Human Lysozyme Investigated by .lakalian. A.
Geerlings. P. See De Proft. E.. 1198 Molecular Dynamics Simulation and —; Jack. D. B.; Bayly, C. 1.: Fast,
(iilson. M. K. See Kairys. V.. 1656 Cry ogenic .X-ray Cry stal Structure Efhcient Generation of High-Quality
See Luo. R.. 1244 .Analyses: On the Correlation between .Atomic Charges. .AMl-BCC Model:
(ilick. M. See Davies. E. K.. 1544 Crystal Water Sites. Solvent Density, II. Parameterization and Validation.
(ioddard. \V. .A.. III. See Sefcik. J.. 1507 and Solvent Dipole, 1323 1623
(iolebiowski.,). Hilbers. H. \V. See Bultinck. P., 746 .laqaman. K.
—; Lamare. V.; Ruiz-Lopez. M. F.; Rb / Hinton. .1. F. See Wang. B.. 492 —; Ortoleva, P. J.: New Space Warping
Cs' Selectivity of Benzo and Hirao. K. See Nakajima. T.. 847 Method for the Simulation of Large-
Tribenzo Derivatives of the 21C7 See Nakano. H.. 1166 Scale .Macromolecular Conformational
Crown Ether. .A Density Eunctional See Witek. H. A.. 957 Changes. 484
Study. 724 Hirsch. M. See Dallos. .M.. 576 .luyurani. B.
(iont^alves. P. F. B. —; Quapp. W.: Improved RGF Method to —; McConnell. K; Dixit. S. B.; Das. .A.;
—; Stassen. H.: New .Approach to Free Find Saddle Points. 887 Beveridge, D. L.: Free-Energy
Energy of Solvation .Applying Honig. B. See Rocchia, W.. 128 Component .Anals sis of 40 Protein-
Continuum Models to Molecular Hori. K. DNA Complexes: .A Consensus View
Dynamics Simulation. 706 —; Dou, N.; Okano. K.; Ohgami. .A.; on the Thermodynamics of Binding at
Grtady, .1. E. See Titmuss. S. J.. 1314 Tsukube. H.: Stable Conformations of the Molecular Level. 1
(Jreene. K. R. 12-Crown-0,N and its Li' Complex .lerala. R. See Pristovsek. P., 335
—; Beran. K. .A.: Isomers of C2,,: .An in .Aqueous Solution. 1226 .Icrnigan. R. L. See Doruker. P.. 119
Energy Profile. 938 Hornig. M. See Klamt. .A.. 275 .leziorek, I). See Bobrowski, .M.. 1076
(iresh. N. See Antony. J.. 1281 Houk. K. N. See Tantillo, D. J.. 84 .liang. H.
Guvench. O. Hu. C.-X. See Li. X.-Y.. 874 —; .Appadoo. D.; Robertson. E.;
—; Weiser. J.; Shenkin. P.; Kolossvary . L; Huang. X.-R. See Wu. Y.. 1366 McNaughton. D.: .A Comparison of
Still. \V. C.; Application of the Huo, S. Predicted and Experimental
Frozen .Atom .Appro.ximation to the —; Massova. I.: Kollman, P. .A.: Vibrational Spectra in Some Small
GB/S.A Continuum Model for Computational .Alanine Scanning of Fluorocarbons. 1220
Solvation Free Energy. 214 the 1:1 Human Growth Hormone- .liang. Y. See Li. S.. 237
Gyci. F. See Eattebert. J.-L.. 662 Receptor Complex. 15 .Jorgensen. W. E. See Repasky. M. P..
498. 1601
Halgren. T. .A. See Kaminski. G. .A. .lug. K. See Calaminici. P.. 291
Hardin. C. Ida, T.
—; Eastwood. .M. P.; Prentiss. M.; Luthey- —; .Mizuno, M.; Endo. K.: Electronic State Kazmierkiewicz. R.
Schulten. Z.; Wolynes. P. G.: Eolding of Small and Large Cavities for —; Liwo. .A,; Scheraga. H. .A.: Energy-
Funnels: The Key to Robust Protein Methane Hydrate. 1071 Based Reconstruction of a Protein
Structure Prediction. 138 Ikegami. T. Backbone from its a-Carbon Trace by
Hardy, D. .1. See Skeel. R. n , 673 —; Iwata. S.: Spectral Density Calculation a Monte-Carlo .Method, 715
Harrison, K. N. See Davies. E. K.. 1544 by Using the Chebyshev Expansion. kahn. K.
Helal, M. R. 310 —; Bruice. T. C.: Parameterization of
—; Yousef. Y. .A.; Afaneh. A. T.: Ah Ikeguchi. M. See Nakamura. S.. 463 OPLS-.A.A Force Field for the
Initio Calculations of the Stabilization Improta. R. See Benzi. C., 341 Conformational .Analysis of
Energies of the Conformational and See Langella, E.. 650 Macrwyclic Polyketides, 977
the Structural Isomers of C,H7X Inabata. S. See Takashima. H.. 1337 Kairys. V.
where X = F. Cl. and Br. 966 Ishida. K. —; Gilson. M. K.: Enhanced DiK'king with
Helgaker, T. See .Auer. A. ,A.. 420 .Accompanying Coordinate Expansion the Mining Minima Optimizer:
See Saue. T.. 814 Formulas Derived with the Solid .Acceleration and Side-Chain
Hemmingsen. L, See .Antony. J.. 1281 Harmonic Gradient. 378 Flexibilitv. 1656
1676 Author Index • Vol. 23, So. 16 • Journal of Computational Chemistry
Kalat, S. Calculations, and Application to the Presence of Small Gas Molecules
—; Mann, G.; Hermans. J.: Qmd-Plot; A Thiophene, 824 in the Structure of Comblike
Graphical Utility for Rapid Klepeis, .1. L. Polyacrylates: .A Monte Carlo Study.
Preliminary Analysis of Time Series —; Floudas, C. A.: Ah Initio Prediction of 685
of Fluctuating Data. Developed in the Helical Segments in Polypeptides. Levy, R. M. See Gallicchio. E., 517
Context of Molecular Dynamics 245 Li, H. G. See Kim. C. K., 584
Simulations. 184 Klimov, I). K. Li, L, See Wang. F., 920
Kaminski, G. A. —; Thirumalai. D.: Is There a Unique Li, Q.-S.
—; Stern. H. A.; Berne. B. J.; Friesner. Melting Temperature for Two-State —; Lii, R.-H.; Xie, Y.; Schaefer. H. F..
R. A.; Cao, Y. X.: Murphy. R. B.; Proteins?. 161 Ill: Molecules for Materials:
Zhou. R.; Halgren. T. A.; Klopper, VV. See Auer, A. A.. 420 Germanium Hydride Neutrals and
Development of a Polarizable Force Ko, G. H. Anions. Molecular Structures.
Field For Proteins via Ah Initio —; Fink. W. H.: Rapidly Converging Electron Affinities, and
Quantum Chemistry: First Generation Lattice Sums for Nonelectrostatic Thermochemistry of GeH„/GeH„
Model and Gas Phase Tests. 1515 Interactions, 477 in = 0-4) and Ge,Hn/Ge,H„- {n =
Kang, Y. S. See Kim. C. K., 584 Koizumi, S. See Otsuka. T.. 394 0-6). 1642
Kaupp. M. Kokh, 1). B. See Buenker, R. J.. 943 Li, S.
—; Reviakine, R.; Malkina. O. L.; Kollman, P. A. See Huo, S.. 15 —; Ma. J.; Jiang. Y.: Linear Scaling Local
Arbu/.nikov. A.; Schimmelpfennig. See Massova. 1.. 1559 Correlation Approach for Solving the
B.; Malkin. V. G.; Calculation of Kolossvary, I. See Guvench, O., 214 Coupled Cluster Equations of Large
Kony, D. Systems. 237
Electronic g-Tensors for Transition
—; Damm. W.; Stoll. S.; Van Gunsteren, Li. X.-Y.
Metal Complexes Using Hybrid
W. F.: An Improved OPLS-AA Force —; Hu. C.-X.: Theoretical Investigation of
Density Functionals and Atomic
Field for Carbohydrates. 1416 Electron Transfer Transition in
Meanfield Spin-Orbit Operators. 794
Korkin, A, A. See Novoselov. K. P.. 1375 Tetracyanoethylene-Contained
Kawabe, H. See Otsuka, T.. 394
Kdster, A. M. See Calaminici, P., 291 Organic Complexes. 874
Keil, M. See Exner, T. E.. 1176. 1188
Kriiger, S. See Garci'a-Hernandez. M., Li, Z.-S. See Qu, Z.-W.. 414
Kim, C. K. See Kim, C. K.. 584
834 See Wu. Y., 1366
—; Won. H.; Kim. H. S.; Kang. Y. S.; Li,
Kruger, T. See Xiao, J.-E.. 1456
H. G.; Kim, C. K.: Density
—; Sax. A. F.: Oligovalent Link Atoms in Liao, M.-S.
Functional Theory Studies on the
Embedding Calculations, 371 —; Scheiner. S.: Comparative Study of
Dissociation Energies of Metallic
Kuroda. M. See Ono. S.. 470 Metal-porphyrins. -Porphyrazines. and
Salts: Relationship between Lattice
Kuttel, M. -Phthalocyanines. 1391
and Dissociation Energies. 584
—; Brady, J. W.; Naidoo, K. J.: Liebermann, H.-P. See Buenker. R. J.,
Kim, H. S. See Kim. C. K.. 584
Carbohydrate Solution Simulations: 943
Kind, C. See Neugebauer. J.. 895
Producing a Force Field with Lin, .1,-Q.
Kinoshita, M.
Experimentally Consistent Primary —; Luo. S.-W.; Wu. Y.-D.: Theoretical
—; Sugai. Y.: Methodology of Predicting
Alcohol Rotational Erequencies and Study of Sheets Formed by /3-
Approximate Shapes and Size
Populations, 1236 Peptides, 1551
Distribution of Micelles: Illustration
K> ono, I). See Nakamura. S., 463 Lischka, H, See Dallos. M.. 576
for Simple Models. 1445
See Shepard. R.. 1121
Kirtman, B. See Quinet. O., 1495
Lamare. V. See Golebiowski. J., 724 Liu, H. See Xie. L.. 1404
Kitamura, K. See Takashima, H.. 1337
Langella. FI. Liu,
Klamt, A.
—; Rega. N.; Improta. R.; Crescenzi. O.; —; Ding, Y.-H.; Tao. Y.-G.; Feng. J.-K.;
—; Eckert. F.; Hornig. M.; Beck, M. E.;
Barone, V.: Conformational Analysis Sun. C.-C.: Theoretical Study on the
Burger, T.: Prediction of Aqueous of the Tyrosine Dipeptide Analogue Mechanism of the 'CHCl + NO
Solubility of Drugs and Pesticides in the Gas Phase and in Aqueous Reaction, 625
with COSMO-RS, 275 Solution by a Density Eunctional/ —; Ding. Y.-H.; Tao, Y.-G.; Feng, J.-K.;
Klein, K. A. Continuum Solvent Model, 650 Sun, C.-C.: Theoretical Study on the
Ah Initio Conformational Studies on Diols Langenaeker, VV. See De Proft. E., 1198 Mechanism of the ^CH, + NO^
and Binary Diol-Water Systems Using Lauri, G, See Cheng, A., 172 Reaction, 1031
DFT Methods. Intramolecular Lauterbach, C. See Garci'a-Hernandez, Liu. .I.-Y. See Xiao, J.-F.. 1456
Hydrogen Bonding and 1:1 Complex M., 834 Liu, VV.
Formation with Water. 585 Lazaridis, T. See Mallik. B.. 1090 —; Franke, R.: Comprehensive Relativistic
Kleinschmidt. M. Lee, .1. See Scheraga, H. A.. 28 Ah Initio and Density Functional
—; Tatchen. J.; Marian, C. M.: Spin-Orbit Leitc, V. B. P. See Bruni. A. T.. 222 Theory Studies on PtH. PtF, PtCl, and
Coupling of DFT/MRCI Leon, S. Pt(NH,)XL, 564
Wavefunctions: Method. Test —; Zanuy, D; Aleman, C.: Influence of Liu. X.-.I. See Cai, Y.-D., 267
Author Index • Vol. 23, \o. 16 • Journal of Computational Chemistry 1677
Liwo, A. See Bobrowski. M.. 1076 Polymer Collapse. Protein Folding, and the Nakasako, M. See Higo. J.. 1323
See Kazmierkievvicz. R.. 715 Percolation Threshold. 166 Neugebaucr, .1.
See Scheraga. H. A.. 28 Meller, .1. —; Reiher. M.; Kind, C.; Hess. B. A.:
Lu. Q. —; Wagner. M.; Fiber. R.: Maximum Quantum Chemical Calculation of
—; Shen. G.; Yu. R.: Genetic Training of Feasibility Guideline in the Design Vibrational Spectra of Large
Network Using Chaos Concept: and Analysis of Protein Folding Molecules—Raman and IR Spectra
Application to QSAR Studies of Potentials. 111 for Buckminsterfullerene, 895
Vibration Modes of Tetrahedral Merz, K. M., .|r. See Cheng. A.. 172 Nicholls, A. See Rwchia, W.. 128
Halides, 1357 See Suarez. D., 1587 Nilsson, K. See Ryde, U., 1058
Lu, R.-H. See Li. Q.-S.. 1642 Metz, B. See Stoll. H.. 767 Nilsson, L. See Mark. P.. 1211
Luisandres, ,1. See Castano, O.. 732 Mikami, M. See Urata. S.. 1472 Novoselov, K. P.
Luo. K. Millie, P. See Derepas. A.-L.. 1013 —; Shirabaikin. D. B.; Umanskii. S. Y.;
—; David. L.; Gilson. M. K.: Accelerated Minushev, A. K. .See Novoselov, K. P.. Vladimirov. A. S.; Minushev. A. K.;
Poisson-Boltzmann Calculations for 1375 Korkin. A. A.: CHIMERA: A
Static and Dynamic Systems. 1244 Mishra, P. C. See Mishra, S. K.. 5.30 Software Tool for Reaction Rate
Luo, S.-VV. See Lin. J.-Q., 1551 Mishra, S. K. Calculations and Kinetics and
Luque, F. .1. See Munoz. J., 554 —; Mishra, P. C.: An Ah Initio Theoretical Thermodynamics Analysis. 1375
Luthey-Schulten, Z. See Hardin. C.. 138 Study of Electronic Structure and
Properties of 2'-Deoxyguanosine in Ohara, .S. See Takashima. H.. 1337
Gas Phase and Aqueous Media. 530 Ohgami, A. See Hori. K.. 1226
Ma. .F. See Li. S.. 237 Miyakawa, N. See Takashima. H.. 1337 ()hrn, Y. See Jacquemin. D.. 14.30
Mackerel!, A. 1)., ,Ir. See Chen. I. J.. 199 Mizuno, M. See Ida. T.. 1071 Okano, K. See Hori. K.. 1226
Magela E Silva, (1. See Pereira da Silva, Moret, E. E. See Bultinck, P.. 746 OIdziej, S. See Bobrowski, M.. 1076
A. E.. 870 Morita. A. Olsen. L, .See Antony. J.. 1281
Malkin, V. G. See Kaupp. M.. 794 Water Polarizability in Condensed Phase: See Ryde. U.. 1058
Malkina. (). L. See Kaupp, M.. 794 Ah Initio Evaluation by Cluster Ono, S.
Mallik, B. Approach. 1466 —; Kuroda, M.i Higo. J.; Nakajima. N.;
—; Masunov, A.; Lazaridis. T.: Distance Morokunia, K. See Torrent, M.. 59 Nakamura, H.: Calibration of Force-
and Exposure Dependent Effective Munoz. ,|. Field Dependency in Free Energy
Dielectric Function. 1090 —; Barril. X.; Hernandez. B.; Orozco. M: Landscapes of Peptide Conformations
Mann. (L .See Kalat. S., 184 Luque, F. J.: Hydrophobic Similarity by Quantum Chemical Calculations.
Marian. C. M. See Kleinschmidt, M.. 824 between Molecules: A M.ST-Based 470
Mark. A. E. See Villa. A.. 548 Hydrophobic Similarity Index. 554 Onufriev, A.
Mark, P. Murphy, R. B. See Kaminski. G. A. —; Case. D. A.; Bashford. D.: Effective
—; Nilsson. L.: Structure and Dynamics of Musaev, I). See Torrent. M., 59 Born Radii in the Generalized Born
Liquid Water with Different Long- Approximation: The Importance of
Range Interaction Truncation and Nagashima, U. See Takashima. H.. 1337 Being Perfect. 1297
Temperature Control Methods in Naidoo. K. .1. .See Kuttel. M.. 1236 Orozco, M. See Munoz. J.. 5.54
Molecular Dynamics Simulations. Nakajinia, N. See Ono. S.. 470 Ortoleva, P. .1. See Jaqaman. K.. 484
1211 Nakajima. T. Orzechowski, M.
Marsal, P. —; Yanai. T.; Hirao. K.: Relativistic —; Cieplak. P.; Piela. L.; Theoretical
—; Roche. M.: Variational Treatment of Electronic Structure Theory. 847 Calculation of the Coiled-Coil
the Vibrational Hamiltonian for NH, Nakamura. H. See Ono. S., 470 Stability in Water in the Context of
and H,NO, 541 Monte Carlo Sampling Algorithm for its Possible Use as a Molecular Rack.
Massova, I. See Huo. S., 15 Searching a Scale-Transformed 106
—; Kollman, P. A.: pAf„. MM. and QM Energy Space of Polypeptides. 511 Ossowski, T. See Bobrowski. M.. 1076
Studies of Mechanisms of 98 f “ s Nakamura, S. Otsuka. T.
-Lactamases and Penicillin-Binding —; Kyono. D.; Ikeguchi. M.; Shimizu, K.: —; Koizumi, S.; Endo, K.; Kawabe. H.;
Proteins: Acylation Step. 1559 New Method for Parallel Computation Chong, D. P.: Theoretical Auger
Masunov, A. See Mallik, B.. 1090 of Hessian Matrix of Conformational Electron Spectra of Polymers by
Matveev, A. See Garci'a-Hernandez, M.. Energy Function in Internal Density Functional Theory
834 Crxirdinates, 463 Calculations using Model Dimers.
Maynau, I). See Pitarch-Ruiz. J., 1157 Nakano, H. 394
McCammon, J. .A. See Henchman. R. H.. —; Uchiyama. R.; Hirao. K.; Quasi-
861 Degenerate Perturbation Theory with Palmeiro, R, See Castano. O., 732
McConnell, K. See Jayaram. B., 1 General Multicontiguration Self- Pedersen, L. G. See Perera. L.. 35
McNaughton, D. See Jiang, H., 1220 Consistent Field Reference Functions, Peelers, A. See De Proft. F., 1198
Meirovitch, H. See Ya§ar, F..1127 1166 Peng, VV. See Zheng, K.. 436
1678 Author Index • \’ol. 23, No. 16 • Journal of Computational Chemistry
Pereira da Silva, A. p]. Record, M. T., .|r. See Tsodikov. O. V., Czaplewski. C.; Ripoll. D. R.;
—; Magela E Silva. G.: Quantum Bits 600 Wedemeyer. W. J.; Arnautova, Y. A.:
with Polyacetylene, 870 Rega, N. See Langella, E.. 650 Evolution of Physics-Based
Pereira Gomes, A, S, Reihcr, M. See Neugebauer. J.. 895 Methodology for Exploring the
—; Custodio, R.: Exact Gaussian Remenyi, R. See Comba. P.. 697 Conformational Energy Landscape of
Expansions of Slater-Type Atomic Ren, P. Proteins. 28
Orbitals. 1007 —; Ponder. J. W.; Consistent Treatment of Schimmelpfennig, B. See Kaupp, M.. 794
Perera, L. Inter- and Intramolecular Polarization Schofield, C. .1. See Antony, J., 1281
—; Darden. T. A.; Pedersen. L. G.: in Molecular Mechanics Calculations. Schdnhohm, .J. See Biegler-Konig. F..
Predicted Solution Structure of 1497 1489
Zymogen Human Coagulation FVll. Rendell, A. P. See Titmuss. S. J.. 1314 Schwarz, VV. H. F. See Autschbach, J..
35 Repasky, M. P. 804
Piela, L. .See Orzechowski. M.. 106 —; Chandrasekhar. J.; Jorgensen. W. L.: Schwarzl, S. M.
Pillardy, J. See Scheraga. H. A., 28 Improved Semiempirical Heats of —; Tschopp. T. B.; Smith. J. C.; Fischer.
Pitarch-Ruiz, .1. Formation through the Use of Bond S.; Can the Calculation of Ligand
—; Sanche/.-Marm, J.; .Maynau, D.: and Group Equivalents. 498 Binding Free Energies be Improved
Reducing CAS-SDCl Space. Using —; Chandrasekhar. J.; Jorgensen. W. L.: with Continuum Solvent Electrostatics
Selected Spaces in Configuration PDDG/PM3 and PDDG/MNDO;
and an Ideal-Gas Entropy
Interaction Calculations in an Improved Semiempirical Methods.
Correction?. 1143
EfHcient Way. 1157 1601
Schwerdtfeger, P. See Autschbach. J..
Ponder, .1. W. See Ren. P.. 1497 Reviakine, R. See Kaupp. M.. 794
804
Prentiss, M. See Hardin, C.. 138 Richards, VV. G. See Davies, E. K.. 1544
Screttas, C. (L Sec Calaminici. P.. 291
Price, I). .J. Ripoll, I). R. See Scheraga, H. A.. 28
Sefcik,
—; Brooks. C. L.. Ill; Modern Protein Rivail, See Ferre. N., 610
—; Demiralp. E.: Cagin. T.; Goddard,
Force Fields Behave Comparably in Robertson, E. See Jiang. H.. 1220
W. A.. Ill: Dynamic Charge
Molecular Dynamics Simulations. Rocchia, VV.
Equilibration-Morse Stretch Force
1045 —; Sridharan, S.; Nicholls, A.; Alexov. E;
Field; Application to Energetics of
Priell, VV. See Witter, R.. 298 Chiabrera. A.; Honig. B.; Rapid Grid-
Pure Silica Zeolites. 1507
Pristovsek, P. Based Construction of the Molecular
Sekiya, A. See Urata. S.. 1472
—; Ruterjans. H.; Jerala. R.: Surface and the use of Induced
Sergeev, Y. V. See Tsodikov, O. V.. 6(K)
Semiautomatic Sequence-Specific Surface Charge to Calculate Reaction
Seth, M. See Autschbach. J., 804
Assignment of Proteins Based on the Field Energies: Applications to the
Shalabi, A. S.
Tertiary Structure—The Program Molecular Systems and Geometric
/•',^(l):Au' and/•\(ll);Cu ’ Laser Activity
stlnmr, 335 Objects. 128
and Photographic Sensitization at the
Pulay, P. See Baker. J., 1150 Wang, B.. Roche, M. See Marsal, P., 541
Low Coordinated Surfaces of AgBr
492 Rdsch, N. See Garcia-Hernandez. M.. 834
Ah Initio Calculations, 1104
Purisima, E. (). See Vasilyev. V., 737 Rouniestand, C. See Barthe. P., 1577
Shao, X. See Cai, W.. 427
Ruiz-Lopez, M. F. See Golebiowski. J.,
Qu, Z.-VV. 724 Shavitt, I. See Shepard. R.. 1121
—; Zhu. H.; Li. Z.-S.; ZJiang. Q.-Y.: Ruterjans, H. See Pristovsek. P.. 335 Shen, G. See Lu. Q.. 1357
Theoretical Study on the Mechanism Ryde, U. See Sigfridsson. E.. 351 Shen, Y. See Zheng. K.. 436
of the Gas-Phase Reaction of —; Olsen, L.; Nilsson. K.: Quantum Shcng, L. See Xiao. J.-F., 1456
Diborane(3) Anion with Carbon Chemical Geometry Optimizations in Shenkin, P. See Guvench. O.. 214
DisulHde. 414 Proteins Using Crystallographic Raw Shepard. R.
Quapp, VV, See Dallos. M.. 576 Data. 1058 —t Shavitt. L; Lischka. H.; Reducing I/O
See Hirsch, M.. 887 Costs for the Eigenvalue Procedure in
Quinet, (). Sanchez-Marm. .1. See Pitarch-Ruiz. J., Large-Scale Configuration Interaction
—; Champagne, B.; Kirtman. B.; 1157 Calculations, 1121
Analytical TDHF Second Derivatives Sane. T. Shimizu, K. See Nakamura. S., 463
of Dynamic Electronic Polarizability —; Helgaker. T.: Four-Component Shirabaikin, D. B. See Novoselov, K. P..
with Respect to Nuclear Coordinates. Relativistic Kohn-Sham Theory. 814 1375
Application to the Dynamic ZPVA Sax, A. F. See Kruger. T., 371 Siekierski, S. See Autschbach. J.. 804
Correction. 1495 Scalmani, G. See Benzi. C.. 341 Sigfridsson, E.
Schaefer, H. F., HI. See Li. Q.-S., 1642 —; Ryde. U.; Bush. B. L.: Restrained
Kajamani, K. Scheiner, S. See Liao, M.-S. 1391 Point-Charge Models for
—; Gao. J.: Combined QM/MM Study of Scheraga, H. A, See Kazmierkiewicz, R.. Disaccharides. 351
the Opsin Shift in Bacteriorhodopsin, 715 Skeel, R. D.
96 —; Pillardy. J.; Liwo, A.; Lee, J.; —; Tezcan. L; Hardy, D. J.: Multiple Grid
Author Index • Vol. 23, \o. 16 • Journal of Computational Chemistry 1679
Methods for Classical Molecular Tao, V.-G. See Liu. J.-J.. 623. 1031 Vajda. S. See Dennis. S., 319
Dynamics. 673 Tatchen. .1. See Kleinschmidt. M.. 824 Valdes. H.
Skolnick, .1. See Wojciechowski. M.. 189 Tezcan, 1. See Skeel, R. D.. 673 —; Sordo. J. A.: Ah Initio and DFT
Smith. G. I). Thirumalai, I). See Klimov. D. K.. 161 Studies on van der Waals Trimers:
—; Borodin. O.; Bedrov. D.: A Revised Titmuss, S. .1. The OCS • (C02)2 Complexes. 444
Quantum Chemistry-based Potential —; Cummins. P. L.; Rendell. A. P.; Van .Alsenoy, C, See De Proft. F.. 1198
for Poly(ethylene Oxide) and its Bliznyuk, A. A.; Gready. J. E.: Van de St reek. .1.
Oligomers in Aqueous Solution. 1480 Comparison of Linear-Scaling —; Verwer. P.; Bennema. P.; Vlieg. E.:
Smith, J. C. See Schwar/.l. S. M.. 1143 Semiempirical Methods and On the Irrelevance of Electrostatics
Sola, M. See Fradera. X.. 1347 Combined Quantum for the Crystal Structures and
Sordo, .1. A. See Valdes. H.. 444 Mechanical/Molecular Mechanical Polymorphism of Long Even n-
Soudan, .l.-M. See Derepas. A.-L.. 1013 Methods for Enzymic Reactions. 11. Alkanes. 363
Sridharan, S. See Rocchia. W.. 128 .‘\n Energy Decomposition Analysis. V an Eijek, B. P.
Stassen, H. See Gonyalves. P. F. B.. 706 1314 Crystal Structure Predicitions Using Five
Stern, H. A. See Kaminski, G. A. Tollenaere, J, P, See Bultinck, P., 746 Space Groups with Two Independent
Sternherg, U. See Witter. R.. 298 Torii, H. Molecules. The Case of Small
Still, VV. C. See Guvench. O.. 214 Intensity-Carrying Modes Important for Organic Acids, 436
Stoll, H. Vibrational Polarizabilities and Van (hinsteren. W. F. See Kony. D.,
—; Met/, B.; Dolg. M.; Relativistic Hyperpolarizabilities of .Molecules: 1416
Energy-Consistent Pseudopotentials— Derivation from the Algebraic Van VViillen, C.
Recent Developments. 767 Properties of Formulas and Spin Densities in Two-Component
Stoll. S. See Kony, D., 1416 Applications. 997 Relativistic Density Functional
Strassner, T. Torrent, M. Calculations: Noncollinear versus
—; Busold. M.; Herrmann. W. A.: MM3 —; Musaev. D. G.; Basch. H.; Morokuma, Collinear Approach. 779
Parametri/ation of Four- and Five- K.: Computational Studies of Vasilyev, V.
Coordinated Rhenium Complexes by Reaction Mechanisms of Methane Determination of the Effective Dielectric
a Genetic Algorithm—Which Factors Monooxygenase and Ribonucleotide Constant from the Accurate Solution
Influence the Optimization Reductase. 39 of the Poisson Equation. 1234
Performance?. 282 Tschopp, T. B. See Schwarzl. S. .VL, 1143 —; Purisima. E. ().: A Fast Pairwise
Straub, .1. E. See Whitfleld. T. W.. 11(K) Tsereteli, K. .See Ahlrichs. R.. 306 Evaluation of Molecular Surface
Suarez, D. Tsipis, A. C, Area. 737
—; Diaz; N.; Merz, K. M.. Jr.: Molecular —; Tsipis. C. A.: Mechanistic Aspects of Ventura do Monte, E. .See Dallos. .VL.
Dynamics Simulations of the the Dehydration and 376
Dinuclear Zinc-|3-Lactamase from Dehydrohalogenation of Halo- Verwer, P. See Van de Streek. J.. 363
Bacteroiik's frafiilis Complexed with Hydroxyformaldoxime Conformers. A Villa, A.
Imipenem. 1387 Quantum Chemical Model Study. —; Mark, A. E.: Calculation of the Free
Sugai. Y. See Kinoshita. M.. 1443 1266 Energy of Solvation for Neutral
Sun, C.-C. See Liu. J.-J.. 623 Tsipis, C. .A. .See Tsipis. A. C.. 1266 Analogs of Amino Acid Side Chains.
See Wu, Y.. 1366 Tsodiktrv, O. V. 348
See Xiao. J.-F., 1436 —; Record. M. T., Jr.. Sergeev. Y. V.: Visscher, L.
Novel Computer Program for Fast The Dirac Equation in Quantum
Takada, A. See Urata. S.. 1472 Exact Calculation of Accessible and Chemistry: Strategies to Overcome
Takashima. H. Molecular Surface Areas and Average the Current Computational Problems.
—; Yamada, S.; Obara, S.; Kitamura. K.; Surface Curvature. 6(X) 739
Inabata. S.; Miyakawa. N.; Tanabe. Tsukuhe, H. See Hori. K.. 1226 V ladimirov, S. See Novoselov, K. P..
K.; Nagashima. U.: A Novel Parallel Tsuzuki, S. See Urata. S.. 1472 1373
Algorithm for Large-Scale Fwk V lieg, E. See Van de Streek. J.. 363
Matrix Construction with Small Uchimaru, T. See Urata, S.. 1472
Locally Distributed Memory Uchiyama. R. See Nakano. H.. 1166 Wagner, VI. See Meller. J.. Ill
Architectures: RT Parallel Algorithm, Umanskii, S. Y. See Novoselov. K. P.. Wang, B.
1337 1373 —; Hinton. J. F.: Pulay, P.: Accurate
Tanahe, K. See Takashima. H., 1337 Urata, S. Prediction of Proton Chemical Shifts.
Tantillo, I). .1. —; Tsuzuki. S.; Mikami. M.; Takada. A.; 11. Peptide Analogues. 492
—; Houk. K. N.: Transition State Uchimaru, T.; Sekiya. A.: Analysis of Wang, F.
Docking: A Probe for Noncovalent the Intermolecular Interaction between —; Li. L.: Analytical Energy Gradient
Catalysis in Biological Systems. CH,OCH„ CH,OCH„ CE.OCE,. and Evaluation in Relativistic and
Application to Antibody-Catalyzed CH4: High Level Ah Initio Nonrelativistic Density Functional
Ester Hydrolysis. 84 Calculations. 1472 Calculations. 920
168(1 Author Index • Vol. 23, No. 16 • Journal of Computational Chemistry
Wang, J. See Zheng, K., 436 Wojciechowski, M. Ya§ar, F,
Wedemeyer, VV. J. See Scheraga, H. A., —; Skolnick, J.: Docking of Small —; Arkin, H.; (^elik. T.; Berg, B. A.;
28 Ligands to Low-Resolution and Meirovitch. H.: Efficiency of the
VVeinbach, Y. See Carpenter, J. E., 755 Theoretically Predicted Receptor Multicanonical Simulation Method as
Weiser, J. See Guvench, O., 214 Structures, 189 Applied to Peptides of Increasing
Whitfield, T. W. Wolynes, P. G, See Hardin, C., 138 Size: The Heptapeptide Deltorphin.
Won, H. See Kim, C. K., 584 1127
—; Straub, J. E.: Gravitational Smoothing
Wu, Y. Yamada, S. See Takashima. H., 1337
as a Global Optimization Strategy,
—; Ding, Y.-H.; Xiao, J.-F.; Li, Z.-S.; Yanai, T. See Nakajima. T., 847
1100
Huang, X.-R.; Sun, C.-C.; Direct Ah Yin, I), See Chen, I. J.. 199
Whitten, .1. L. See Buenker, R. J., 943
Initio Dynamics Study on the Rate Yoshioki, S.
Widjaja, E.
Constants and Kinetic Isotope Effect Dynamics of a Protein and Water
—; Garland, M.; Pure Component Spectral
for the Reactions of H Atoms with Molecules Surrounding the Protein:
Reconstruction from Mixture Data
GeD„ (CH,^.,, (n = 1-4), 1366 Hydrogen-Bonding between Vibrating
Using SVD, Global Entropy
Wu, Y.-D. See Lin, J.-Q., 1544 Water Molecules and a Fluctuating
Minimization, and Simulated
Protein. 402
Annealing. Numerical Investigations
Xiao, ,L-F, See Wu, Y., 1366 Yousef, Y. A. .See Helal. M. R.. 966
of Admissible Objective Eunctions —; Li, Z.-S.; Liu. J.-Y.; Sheng, L.; Sun. Yu, R. See Lu. Q.. 1357
Using a Synthetic 7-Species Data Set, C.-C.: DFT and Ah Initio Direct Yun, F. See Zheng. K.. 436
911
Dynamics Studies on the Hydrogen
WipIT, G, See Chaumont, A., 1532
Abstraction Reactions of Chlorine Zanuy, D. See Leon, S.. 685
Witek, H. A.
Atoms with CH4.„E„ (n = 1-3). 1456 Zhang, L. Y, See Gallicchio, E.. 517
—; Choe, Y.-K.; Finley, J. P.; Hirao, K.:
Xie, L. Zhang, Q.-Y. See Qu, Z.-W.. 414
Intruder State Avoidance —; Liu, H.: The Treatment of Solvation Zheng, K.
Multireference Moller-Plesset by a Generalized Born Model and a —; Wang. J.; Shen, Y.; Peng. W.; Yun, F.
Perturbation Theory, 957 Self-Consistent Charge-Density Studies on 4,7-di-Substitution Effects
Witter, R. Functional Theory-based Tight- of One Ligand in [RufPhen),]’* with
—; Prieb, W.; Sternberg, U.; Chemical binding Method. 1404 DFT Method. 436
Shift Driven Geometry Optimization, Xie, Y. See Li, Q.-S.. 1642 Zhou, R. See Kaminski. G. A.
298 Xu, X.-B. See Cai, Y.-D., 267 Zhu, H. See Qu, Z.-W.. 414
Journal of ^
Computational
Chemistry
Subject Index to Volume 23
Ah initio calculation of the reaction of AgBr. 1104 Canonical MP2 energies, 1150
diborane(3) anion with carbon Alanine scanning. 15 Cl2A-p8'”‘'’'. 1577
disulHde, 414 Algebraic properties of intensity formulas. Carbohydrates. 1416
Ah initio calculations of AgBr. 1104 997 Carbohydrate solution simulations. 1236
Ah initio calculations of dehydration and Alkalimetal-cation complexes. 724 Carbon disulfide reacting with diborane(3)
del.ydiohalogenation reactions. 1266 /i-Alkanes, crystal structure of. 365 anion. 414
Ah initio calculations of 2'- AMBER. 1623 Carbon-13 NMR chemical shifts. 1071
deoxyguanosine. 530 AMI calculations of ring-structured Carboxylic acids, crystal structure
Ah initio calculations of electron-transfer polymers. 1135 prediction of. 456
transitions. 874 Amino acids, molecular dynamics Catalytic mechanism. 1559
Ah initio calculations of halopropanes. 066 simulations of. 548 Cavities of methane hydrate. 1071
Ah initio calculations of inhibitor docking. Analytical energy gradient, 920 Chaotic dynamics. 1357
1281 Anions. 1642 Charge-separated state. 874
Ah initio calculations of interniolecular ANN, 1357 CHARMM Carbohydrate Solution Force
interaction. 1472 Annealing evolutionary algorithm. 427 Field (CSFF). 1236
Ah initio calculations of methane hydrate. Anthrax. 1544 CHARMM force field. 147. 199
1071 Anti-cancer. 1544 Chebyshev expansion. 310
Ah initio calculations of platinum Aqueous solubility of drugs and pesticides, CHEEP atomic charges. 351
complexes. 564 275 Chemical kinetics. 1375
Ah initio calculations of proton chemical Atomic basins. 1489 Chemical shift driven geometry
shifts, 492 Atomic charges, 1623 optimization. 298
Ah initio calculations of singlet-dioxygen Atomic charges. CHEEP. 351 Chemometrics applied to conformaticmal
addition to hydroxyaromatic Atomic charges. Hirshfeld. 1198 analysis. 222
compounds, 1076 Atoms in molecules. 1198. 1489 CHIMERA: computer program. 1375
Ah initio calculations of styrene. 928. 950 Atoms in Molecules theory'. 1347 Vh, + N()i, reaction mechanism of,
Ah initio calculations of the reaction Auger electron spectra of polymers. 394 1031
mechanism of 'CHCI -I- NO. 625 Automatic NMR assignment of proteins, Cholesky decomposition. 306
Ah initio calculations of the reaction of 335 Cholsky conjugate gradient, 1244
"CH, + NO,. 1031 Average properties, 1489 C20 isomers. 938
Ah initio calculations of Van der Waals Class II force fields. 667
trimers, 444 Clusters, geometry optimization of. I l(K)
Ah initio direct dynamic studies, 1456 Backbone, protein, 715 Clusters, metal cation-water. 1013
Ah initio dynamic calculations. 1366 Bacteriorhodopsin. 96 Coarse-grained structures. 119
Ah initio evaluation by cluster approach. Basis-set completeness profiles on tw'o Coiled-coil stability in water. 106
1466 dimensions. 420 Collapse transition, 166
Ah initio molecular dynamics, 662 Bifurcation in the bond shifting of Collective motions of proteins, 119
Ah initio prediction of helical segments in cyclooctatetraene. 732 COLUMBLIS. computer program. 1121
polypeptides, 245 Biomacromolecules, 1404 Combinatorial optimization. 77
Ah initio quantum chemistry. 1515 ^-Lactamases. 1559 Comb-like polymers, 685
Ah initio ealculations of proline Blue copper proteins, force field for, 697 Complete active space configuration
conformational behavior. 341 Bond equivalents. 498 interaction. 1157
Aecompanying coordinate expansion Bonding. 1391 Complete active space self-consistent field
(ACE) formulas, 378 Bond polarization theory. 298 reference functions. 1166
Actinides, 804, 834 Bond shifting of cyckxK’tatetraene. 732 Composite ah initio, 1601
Active sites of biological catalysis, 84 Born model, generalized. 517 Computer program, CHIMERA. 1375
Acylation step, 1559 born radii, 1297 Computer program, COLUMBUS. 1121
Addition of singlet-oxygen to /3-Peptides. 1551 Computer program. d2_chtster, 755
hydroxyaromatic compounds, 1076 Buckminsterfullerene, 895 Computer program, DelPhi. 128
1682 Subject Index • Vol. 23, A'o. 16 • Journal of Computational Chemistry
Computer program. Generate. 746 Crystal structure of /(-alkanes. 365 Dielectric function, effective. 1090
Computer program. Qmd-plot. 184 Crystal structure predictions. 456 Diiron enzymes. 59
Computer program. REL4D. 847 Crystal structures. 365 1.2-dimethoxyethane and water. 1480
Computer program. SPOCK. 824 Cyclooctatetraene. 732 Dimethylether. 1472
Computer program, stlnmr, 335 Diols and binary diol-water systems. 585
Computer program. SurfRace and FastSurf. Data mining of large molecular Dirac equation. 759
6()() collections. 172 Direct dynamics. 1456
Condensed phase, computer simulation of. cl2_ciiister computer program. 755 Disaccharides, restrained point-charge
199 Dehydration reaction profile. 1266 models for. 351
Configuration interaction. 1121. 1157 Dehydrohalogenation reaction. 1266 Distance-dependent dielectric (DDD)
Configuration interaction, multireference. Delphi program. 128 function. 1254
576 Density functional calculations, relativistic, Distributed computing. 1544
Conformational analysis. 746. 1416 of actinides. 834 Distributed memory architectures. 1337
Conformational analysis by means of Density functional calculations of Divide-and-conquer linear-scaling
chemometrics. 222 alkalimetal-cation complexes. 724 algorithm. 1404
Conformational analysis of macrocyclic Density functional calculations of a Docking analyses. 1587
polyketides. 977 tyrosine dipeptide analogue. 650 Docking of inhibitors. 1281
Conformational analysis of the tyrosine Density functional calculations of Auger Docking of small ligands. 189
dipeptide analogue. 650 electron spectra. 394 Docking of transition states. 84
Conformational changes of Density functional calculations of Docking tools. 172
macromolecules. 484 dehydration and dehydrohalogenation Donor-acceptor complexes. 874
Conformational energy function. 463 reactions. 1266 DQEq. 1507
Conformational energy landscape of Density functional calculations of diols Drug discovery process. 172
proteins. 28 and diol-water systems. 585 Drugs, aqueous solubility of. 275
Conformational energy space of Density functional calculations of Dynamics of a protein surrounded by
polypeptides. 511 dissociation energies of metallic salts. water molecules. 402
Conformations of 12-crown-03N and its Li 584
complexes in aqueous solution. 1226 Density functional calculations of Effective born radii. 1297
Conformations of peptides. 470 electronic g-tensors. 794 Effective dielectric function. 1090
Conical intersection. 950 Density functional calculations of inhibitor Eigenvalue procedure in large-scale
Constant dielectric (CD) function. 1254 docking. 1281 configuration interaction calculations.
Constant pressure molecular dynamics Density functional calculations of platinum 1121
method. 667 complexes. 564 Elastic net algorithm. 77
Continuum electrostatic model. 1143 Density functional calculations of proline Elastic network models. 119
Continuum electrostatics. 1090 conformational behavior. 341 Electron affinities. 1642
Continuum model. 554 Density functional calculations of proton Electron correlation. 420
Continuum model for solvation free chemical shifts. 492 Electron delocalization. 1347
energy. 214 Density functional calculations of Electron density partitioning. 1198
Continuum models applied to molecular ruthenium!II) polypyridyl complexes. Electronic configuration, influence on
dynamics simulation. 706 436 relativistic effects. 804
Continuum solvation model. 662 Density functional calculations of the Electronic g-tensors for transition metal
Continuum solvent. 147 reaction of -t- NO^. 1031 complexes. 794
Cooperativity. 1551 Density functional calculations of Van der Electronic structure. 1391
Cooperativity in protein folding. 161 Waals trimers. 444 Electron localization. 1347
COSMO-RS method for solvent effects. Density functional calculations of Electron-pair density. 1347
275 vibrational spectra. 895 Electron repulsion integral. 378
COSMOS force field. 298 Density functional for Hrst-principles Electron transfer transitions. 874
Coupled cluster calculation of the reaction molecular dynamics simulations. 662 Electrostatic potential fit charges. 1623
of diborane(3) anion with carbon Density functional theory, geometry Electrostatics, irrelevance of. for /(-alkane.
disulfide. 414 optimization. 920 365
Coupled cluster calculations of platinum Density functional theory, relativistic. 779. Embedding calculations. 371
complexes. 564 814 Empirical potential functions. 1497
Coupled cluster calculations of Van der 2'-Deoxyguanosine. properties and solvent Energy decomposition analysis. 1314
Waals trimers. 444 effects. 530 Energy profile of C,„. 938
Coupled cluster equations for large DFT calculations. 1391 Entropy correction. 1143
systems. 237 Diborane(3) reacting with carbon disulfide. Entropy minimization. 911
Crystallographic refinement. 1058 414 Enzymatic reactions. 1314
Crystal-orbital. 1430 Dielectric constant. 1254 Enzyme catalysis. 48