Journal of Computational Chemistry 1996: Vol 17 Index

15 Pages·1996·3.4 MB·English

Journal of
Computational
Chemistry
ORGANIC / INORGANIC / PHYSICAL / BIOLOGICAL ^
Index to Volume 17
Issues 1-16
Jan 1996-Dec 1996
WILEY-INTERSCIENCE
ISSN 0192-8651
Joiiinal of
Computational
Chemistry
ORGANIC / INORGANIC / PHYSICAL / BIOLOGICAL ^
Editors: Editorial Advisory Board:
Norman L. Allinger Enrico Clementi Paul G. Mezey Leo Radom
Department of Chemistry Department of Chemistry Department of Chemistry Research School of Chemistry
Computational Center for University L. Pasteur, 3 University of Saskatchewan The Australian National
Molecular Structure and rue de I'Universite Saskatoon, Canada S7N OWO University
Design 67084 Strasbourg, France Canberra, A.C.T. 0200
University of Georgia Keiji Morokuma Australia
Athens, GA 30602-2556 Warren J. Hehre Department of Chemistry
Wavefvmction, 18401 Von Emory University Harold A. Scheraga
Paul von R. Schleyer Karman, Suite 370 Atlanta, GA 30322 Baker Laboratory of Chemistry
Computer Chemistry Center Irvine, CA 92715 Cornell University
Institut fiir Organische Chemie Eiji Osawa Ithaca, NY 14853-1301
Universitat Erlangen-Niimberg William L. Jorgensen Department of Knowledge-
Henkestrasse 42, D-91054 Department of Chemistry Based Information Andrew Streitwieser, Jr.
Erlangen, Germany Yale University Engineering Department of Chemistry
Associate Editor: PO Box 208107 Toyohashi University of University of California
New Haven, CT 06520-8107 Technology Berkeley
Tempaku-cho, Toyohashi Berkeley, CA 94720
Gernot Frenking
Martin Karplus 441, Japan
Fachbereich Chemie
Department of Chemistry Kenneth B. Wiberg
Philipps-Universitat Marburg
12 Oxford Street John A. Pople Department of Chemistry
Hans-Meerwein-Strasse
Harvard University Department of Chemistry Yale University
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Cambridge, MA 02138 Northwestern University 225 Prospect Street
Assistant Editors: 2145 Sheridan Road New Haven, CT 06520
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Roger S. Grev
Department of Chemistry
University of Kentucky
Lexington, KY 40506
Editorial ProdacUon, JoIm Wiley: ENzabetti A. Wilber
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Jounialof
Computational
Chemistry
Author Index to Volume 17
o
Agmon, N. See Krissinel', E. B., Aqvist, J. Ab Initio Investigation of
1085 Calculation of Absolute Binding Acrylamide and Its j8-Amino
Aihara, J.-I. _ Free Energies for Charged Derivative: Conformational
—; Oe, S.; Yoshida, M.; Osawa, E.: Ligands and Effects of Long- Analysis and Rotational
Further Test of the Isolated Range Electrostatic Barriers, 396
Pentagon Rule: Interactions, 1587 Bemholdt, D. E. See Harrison,
Thermodynamics and Kinetic Argos, P. See Juffer, A. H., 1783 R. J., 124
Stabilities of C84 Fullerene Arteca, G. A. See EHi, Q., 1258 Beroza, P.
Isomers, 1387 Augspurger, J. D. —; Fredkin, D. R.: Calculation of
Aleman, C. See Luque, F. ]., 821 —; Scheraga, H. A.: An Efficient, Amino Acid pK^s in a Protein
Allinger, N. L. Differentiable Hydration from a Continuum
—; Chen, K.; Katzenellenbogen, Potential for Peptides, and Electrostatic Model: Method
J. A.; Wilson, S. R.; Anstead, Proteins, 1549 and Sensitivity Analysis, 1229
G. M.: Hyperconjugative Ayala, P. Y. See Peng, C., 49 Bertran, J. See Tuhon, I., 148
Effects on Carbon-Carbon Black, D. R.
Bond Lengths in Molecular Bachs, M. See Luque, F. J., 821 —; Parker, C. G.; Zimmerman,
Mechanics (MM4), 747 Baglietto, P. See Ballestrero, P., 469 S. S.; Lee, M. L.:
Allinger, N. L. Baisogolov, A. Yu. See Enantioselective Binding of
—; Chen, K.; Lii, J.-H.: An Buchachenko, A. A., 919 a-Pinene and of Some
Improved Force Field (MM4) Baker, J. Cyclohexanetriol Derivatives
for Saturated Hydrocarbons, —; Chan, F.: The Location of by Cyclodextrin Hosts: A
642 Transition States: A Molecular Modeling Study,
Allinger, N. L. Comparison of Cartesian, Z- 931
—; Schleyer, P. von R.: Editorial, Matrix, and Natural Internal Bladh, N. See Berg, U., 396
385 Coordinates, 888 Bliznyuk, A. A.
Bakowies, D. —; Gready, J. E.: Numerical
Allinger, N. L.
—; Thiel, W.: Semiempirical Calculation of Molecular
—; vonR. Schley er, P.: Editorial,
Treatment of Electrostatic Surface Area. 1. Assessment of
489
Potentials and Partial Charges Errors, 962
Allinger, N. L. See Kneisler, J. R.,
in Combined Quantum Blondel, A.
757
Mechanical and Molecular —; Karplus, M.: New Formulation
Allinger, N. L. See Nevins, N., 669
Mechanical Approaches, 87 for Derivatives of Torsion
Allinger, N. L. See Nevins, N., 695 Balabaev, N. K. See Lemak, A. S., Angles and Improper Torsion
Allinger, N. L. See Nevins, N,, 730 1685 Angles in Molecular
Alsberg, B. K. Ballestrero, P. Mechanics: Elimination of
—; Jensen, V. R.; Bj^rve, K. J.: Use —; Baglietto, P.; Ruggiero, C.: Singularities, 1132
of Multivariate Methods in the Molecular Dynamics for Bo, C. See CasteU, O., 42
Analysis of Calculated Proteins: Performance Brve, K. I. See Alsberg, B. K., 1197
Reaction Pathways, 1197 Evaluation on Massively Bopp, P. A. See Reiling, S., 133
Amado, A. M. See Ribeiro-Claro, Parallel Computers Based on Boschitsch, A. H. See Fenley,
P. J. A., 1183 Mesh Networks Using a Space M. O., 976
Anchell, J. L. See Harrison, R. J., Decomposition Approach, 469 Bowen, J. P. See McGaughey,
124 Ban, M. I. See Domotor, Gy., 289 G. B., 1395
Anstead, G. M. See Allinger, Belchior, J. C. See Braga, J. P,, Bowman, J. M. See Jelski, D. A.,
N. L., 747 1559 1645
Antosiewicz, J. Berendsen, H. J. C. See Lensink, Boxen, J. P. See Liang, G., 940
—; Briggs, J. M.; Elcock, A. H.; M. F., 1287 Bradley, R. E.
Gilson, M. K.; McCammon, Berg, U. —; Windwer, S.: Loop-Erased
J, A.: Computing Ionization —; Bladh, N.: Molecular Self-A voiding Random Walks
States of Proteins with a Mechanics Calculations of in Four and Five Dimensions,
Detailed Charge Model, 1633 Conjugated Amides and an 1750
AUTHOR INDEX
Braga, J. P. Phenylnitrene: A Difference- Cornish, J. C. L. See Clare, B. W.,
—; Belchior, J. C.: Normalization Dedicated Configuration 306
of the Fox-Goodwin Interaction Calculation, 42 Cossi, M.
Algorithm to Calculate Chan, F. See Baker, J., 888 —; Mennucci, B.; Cammi, R.:
Scattering Matrices in an Chen, K. See Allinger, N. L., 642 Analytical First Derivatives of
Adiabatic Basis at Low and Chen, K. See Allinger, N. L., 747 Molecular Surfaces with
High Collision Energies, 1559 Chen, K. See Nevins, N., 669 Respect to Nuclear
Brickmann, J. See Reiling, S., 133 Chen, M. See Cao, X., 851 Coordinates, 57
Brickmann, J. See Reiling, S., 450
Cheng, B. Couty, M.
Briggs, J. M. See Antosiewicz, J.,
—; Nayeem, A.; Scheraga, H. A.: —; Hall, M. B.: Basis Sets for
1633
Bruns, R. E. See de Azevedo, From Secondary Structure to Transition Metals: Optimized
A. L. M. S., 167 Three-Dimensional Structure: Outer p Functions, 1359
Buchachenko, A. A. Improved Dihedral Angle Covick, L. A.
—; Baisogolov, A. Yu.; Stepanov, Probability Distribution —; Sando, K. M.: Portable, Parallel
N. F.: Decoupling Function for Use With Energy Transformation: Distributed-
Approximations for Quantum Searches for Native Structures Memory Approach, 992
Vibrational Predissociation of Polypeptides and Proteins, Csizmadia, 1. G. See Perczel, A.,
1453
Dynamics: Tests on the Low- 821
Level Golden Rule Chesnut, D. B. Csonko, G. I.
Approaches for Some Rare —; Byrd, E. F. C.: Accurate —; Hencsei, P.: The Structure of
Gas—Cl,, ICI Complexes, 919 Estimation of Correlation 1-Chlorosilatrane: An Ab
Burk, P. Energies Using Locally Dense
Initio Molecular Orbital and a
—; Koppel, 1. A.; Koppel, L; Basis Sets, 1431
Density Functional Theory
Yagupolskii, L. M.; Taft, R. W.: Chipot, C.
Study, 767
Superacidity of Neutral —; Kollman, P. A.; Pearlman,
Csonka, G. I. See Kovacs, A., 1804
Bronsted Acids in Gas Phase, D. A.: Alternative Approaches
30 to Potential of Mean Force Cummins, P. L.
Byrd, E. F. C. See Chesnut, D. B., Calculations: Free Energy —; Gready, J. E.: Solvent Effects in
1431 Perturbation versus Active-Site Molecular
Thermodynamics Integration. Dynamics Simulations on the
Caballol, R. See Castell, O., 42 Case Study of Some Binding of 8-Methyl-N5-
Cammi, R. See Cossi, M., 57 Representative Nonpolar Deazapterin and 8-
Campbell, G. Interactions, 1112 Methylpterin to Dihydrofolate
—; Deng, Y.; Glimm, J.; Wang, Y.; Chirlian, L. E. ^e Francl, M. M., Reductase, 1598
Yu, Q.; Eisenberg, M.; 367 Custodio, R. See Giordan, M., 156
Grollman, A.: Analysis and Chua, K. See Fenley, M. O., 976
Prediction of Hydrogen Cioslowski, J.
Danielewski, M.
Binding of Protein-DNA —; Stefanov, B. B.; Constans, P.:
—; Filipek, R.: Generalized
Complexes Using Parallel Efficient Algorithm for
Solution of Interdiffusion
Processors, 1712 Quantitative Assessment of
Problem: Optimal Approach
Cao, X. Similarities among Atoms in
for Multicomponent Bounded
—; Liao, M.; Chen, X.; Li, B.: Molecules, 1352
Systems, 1497
Molecular Symmetry and Ab Clare, B. W.
Initio Calculations. II. —; Jennings, P. J.; Cornish, J. C. L.; de Azevedo, A. L. M. S.
Symmetry-Matrix and Hefter, G. T.; Santijojo, D. J.: —; Neto, B. B.; Scarminio, I. S.;
Symmetry-Supermatrix in the Simulation of the Infrared de Oliveira, A. E.; Bruns, R. E.:
Ehrac-Fock Method, 851 Spectra of Amorphous Silicon A Chemometric Analysis of
Carey, C. See Francl, M. M., 367 Ab Initio Vibrational
Alloys, 306
Carlacci, L. Frequencies and Infrared
Clark, T. See Reindl, B., 1406
—; Englander, S. W.: Loop Intensities of Methyl Fluoride,
Cohen, F. E. See Hunt, N. G., 1857
Problem in Proteins: 167
Coitino, E. L. See Ventura, O. N.,
Developments on the Monte Delfini, D.
1309
Carlo Simulated Annealing —; Nicolini, C.; Carrara, E. A.:
Constans, P. See Cioslowski, J.,
Approach, 1002 Performance Analysis of the
Carrara, E. A. See Delfini, D., 74 1352 Double-Iterated Kalman Filter
Carter, E. A. See Ionova, I. V., 1836 Cornell, W. D.
for Molecular Structure
Castejon, H. See Wiberg, K. B., —; Ha, M. P.; Sim, Y.; Kollman,
Estimation, 74
185 P. A.: Application of a Simple
Castell, O. Diagonal Force Field to the Delisi, C. See Gulukota, K., 418
—; Garcia, V. M.; Bo, C.; Caballol, Simulation of Cyclopentane Delley, B.
R.: Relative Stability of the Conformational Dynamics, High-Order Integration Schemes
^Aj, ^A , and ’Aj States of 1541 on the Unit Sphere, 1152
2
1866 VOL 17, NO. 16
AUTHOR INDEX
Deng, Y. See Campbell, G., 1712 for Computation of Mechanics Approaches to
de Oliveira, A. E. See de Azevedo, Electrostatic Energy in Molecular Properties, 156
A. L. M. S., 167 Simulations of Polyelectrolyte Glimm, J. See Campbell, G., 1712
de Vleig, J. See Juffer, A. H., 1783 DNA, 976 Go, N. See Tomimoto, M., 910
Ding, Y. Filipek, R. See Danielewski, M.,
Gordon, M. S. See Kudo, T., 1163
—; Krogh-Jespersen, K.; The 1:1 1497
Grant, J. A.
Glycine Zwitterion-Water Finkelstein, A. V. See Reva, B. A.,
—; Gallardo, M. A.; Pickup, B. T.:
Complex: An Ab Initio 1025
A Fast Method of Molecular
Electronic Structure Study, 338 Forst, W.
Shape Comparison: A Simple
Doi, J. See Kono, H., 1667 Sum and Density of States of
Application of a Gaussian
Domotor, Gy. Polyatomic Systems with
Description of Molecular
—; Ban, M. I.; Stacho, L. L.: Hindered Rotors, 954
Shape, 1653
Theoretical and Practical Foster, I. T.
Aspects of the Convergence —; Tilson, J. L.; Wagner, A. F.; Gready, J. E. See Bliznyuk, A. A.,
Properties of the Dynamically Shepard, R. L.; Harrison, R. J.; 962
Denned Reaction Path Kendall, R. A.; Littlefield, Gready, J. E. See Cummins, P. L.,
Method, 289 R. J.: Toward High- 1598
Du, Q. Performance Computational Gresh, N.
—; Arteca, G. A.; Derivation of Chemistry: 1. Scalable Fock —; Garmer, D. R.: Comparative
Fused-Sphere Molecular Matrix Construction Binding Energetics of Mg^^,
Surfaces from Properties of the Algorithms, 109 CA^^, Zn^^, and Cd^^ to
Electrostatic Potential Foster, 1. T. See Harrison, R. J., 124 Biologically Relevant Ligands:
Distribution, 1258 Fox, P. C. See Liang, G., 940 Combined Ab Initio SCF
Francl, M. M. Supermolecule and Molecular
—; Carey, C.; Chirlian, L. E.; Mechanics Investigation, 1481
Eisenberg, M. See Campbell, G.,
1712 Gange, D. M.: Charges Fit to Grollman, A. See Campbell, G.,
Elcock, A. H. See Antosiewicz, J., Electrostatic Potentials. 11. Can 1712
1633 Atomic Charges be Guest, M. F. See Harrison, R. J.,
Elwood, D. See Harrison, R. J., 124 Unabiguously Fit to 124
Electrostatic Potentials?, 367
Endo, S. Gulukota, K.
Fredkin, D. R. See Beroza, P., 1229
—; Higo, J.; Nagayama, K.; Wako, —; Vajda, S.; Delisi, C.: Peptide
Freindorf, M.
H.: New Implementation of Docking Using Dynamic
—; Gao, J.: Optimization of the
and the Modeling by the Programming, 418
Lennard-Jones Parameters for
Extended Simulated Gundertofte, K.
a Combined Ab Initio
Annealing Process to —; Liljefors, T,; Norrby, P.-O.;
Quantum Mechanical and
Structures of T4 Lysozyme Pettersson, I.: A Comparison
Molecular Mechanical
Mutants at the 86th Residue, of Conformational Energies
Potential Using the 3-21G
476 Calculated by Several
Basis Set, 386
Englander, S. W. See Carlacci, L., Molecular Mechanics
Frenking, G. See Stegmann, R., 781
1002 Methods, 429
Friesner, R. A. See Guim, J. R.,
1217 Gunn, J. R.
Falk, M. Frisch, M. J. See Peng, C., 49 —; Friesner, R. A.: Parallel
—; Spierenburg, P. F.; Walter, Implementation of a Protein
J. A.: Determination of the Gallardo, M. A. See Grant, J. A., Structure Refinement
Stereochemistry of Natural 1653 Algorithm, 1217
Products from Nuclear Gange, D. M. See Francl, M. M.,
Magnetic Resonance Data by 367 Ha, M. P. See Cornell, W. D., 1541
Constrained Molecular Gao, J. See Freindorf, M., 386 Haley, R. H. See Jelski, D. A., 1645
Dynamics, 409 Garcia, V. M. See Castell, O., 42 Halgren, T. A.
Fann, G. L. See Harrison, R. J., 124 Garmer, D. R. See Gresh, N., 1481
—; Nachbar, R. B.: Merck
Farkas, O. See Perczel, A., 821 Geise, H. J. See Wu, G., 1820
Molecular Force Field. IV.
Faulkner, T. R. See Meza, J. C., Geise, H. J. See Wu, G., 1245
Conformational Energies and
1142 Giam, C. S. See Hudson, C. E.,
Geometries for MMFF94, 587
Feller, D. 1532
Halgren, T. A.
The Role of Databases in Support Gilson, M. K. See Antosiewicz, J.,
Merck Molecular Force Field. I.
of Computational Chemistry 1633
Basis, Form, Scope,
Calculations, 1571 Giordan, M.
Parameterization, and
Fenley, M. O. —; Custodio, R.; Trigo, J. R.:
Performance of MMFF94, 490
—; Olson, W. K.; Chua, K.; Pyrrolizidine Alkaloids
Boschitsch, A. H.: Fast Necine Bases: Ab Initio, Halgren, T. A.
Adaptive Multipole Method Semiempirical, and Molecular Merck Molecular Force Field. II.
JOURNAL OF COMPUTATIONAL CHEMISTRY 1867
AUTHOR INDEX
MMFF94 van der Waals and Hendrickson, B. See Plimpton, S., Jursic, B. S.
Electrostatic Parameters for 326 Density Fimctional Gaussian-Type
Intermolecular Interactions, Hess, A. C. See Harrison, R. J., 124 Orbital Approach in
520 Higo, J. See Endo, S., 476 Theoretical Study of SjFj
Halgren, T. A. Hobza, P. See Sponer, J., 841 Isomerization, 835
Merck Molecular Force Field. III. Hollingsworth, R. I. See Jung, S.,
Molecular Geometries and 238 Kandadai, N. S.
Vibrational Frequencies for Huang, C.-H. See Li, S., 1013 —; Reddy, M. R.: Solution
MMFF94, 553 Hudson, C. E. Structure of Papain as Studied
Halgren, T. A. —; McAdoo, D. J.; Giam, C. S.: by Molecular Mechanics and
Merck Molecular Force Field. V. The Isomers of Ionized Ethane, Molecular D5mamics
Extension of MMFF94 Using 1532 Techniques, 1328
Experimental Data, Hunt, N. G. Karplus, M. See Blondel, A., 1132
Additional Computational —; Cohen, F. E.: Fast Lookup Katsuki, S. See Tatewaki, H., 1056
Data, and Empirical Rules, 616 Tables for Interatomic Katzenellenbogen, J. A. See
Hall, M. B. See Couty, M., 1359 Interactions, 1857 Allinger, N. L., 747
Hargittai, I. See Kovacs, A., 1804 Keith, T. A. See Wiberg, K. B., 185
Kendall, R. A. See Foster, I. T., 109
Harper, W. See Williams, S. D., Ionova, I. V.
Kendall, R. A. See Harrison, R. J.,
1696 —; Carter, E. A.: Error Vector
124
Harris, D. Choice in Direct Inversion in
Kerdcharoen, T.
—; Loew, G.; Comparative Study the Interative Subspace
—; Liedl, K. R.; Rode, B. M.:
of Free Energies of Solvation Method, 1836
Bidirectional Molecular
of Phenylimidazole Inhibitors
Dynamics: Interpretation in
of Cytochrome PA50 cam by Jacobs, S. See Wu, G., 1820
Terms of a Modem
Free Energy Simulation, Jacobs, S. See Wu, G., 1245 Formulation of Classical
AMSOL, and Poisson
Jaeger, E. P. See Treasurywall, Mechanics, 1564
Boltzmann Methods, 273
A. M., 1171 Kieninger, M.
Harrison, R. J.
Jelski, D. A. —; Suhai, S.: Conformational and
—; Guest, M. F.; Kendall, R. A.;
—; Haley, R. H.; Bowman, J. M.: Energetic Properties of the
Bemholdt, D. E.; Wong, A. T.;
New Vibrational Self- Ammonia Dimer-Comparison
Stave, M.; Anchell, J. L.; Hess,
Consistent Field Program for of Post-Hartree-Fock and
A. C.; Littlefield, R. J.; Farm,
Large Molecules, 1645 Density Functional Methods,
G. L.; Nieplocha, J.; Thomas,
Jennings, P. J. See Clare, B. W., 1508
G. S.; Elwood, D.; Tilson, J. L.;
306 Kieninger, M. See Ventura, O. N.,
Shepard, R. L.; Wagner, A. F.;
Jensen, V. R. See Alsberg, B. K., 1309
Foster, I. T.; Lusk, E.; Stevens,
1197 Kikuchi, O. See Nakajima, H., 790
R.: Toward High-Performance
Jorgensen, W. L. See Tirado-Rives, Kikuchi, T.
Computational Chemistry:
1385 Inter-C“ Atomic Potentials Derived
II. A Scalable Self-Consistent
Judson, R. S. See Meza, J. C., 1142 from the Statistics of Average
Field Program, 124
Juffer, A. H. Interresidue Distances in
Harrison, R. J. See Foster, I. T., 109
—; Argos, P.; de Vleig, J.: Proteins: Application to
Hashimoto, F. See Kudo, T., 1163
Absorption of Proteins onto Bovine Pancreatic Trypsin
He, F.-C. See Li, X.-Y., 1108
Charged Surfaces: A Monte Inhibitor, 226
Heard, G. L. Carlo Approach with Explicit Kitazawa, M. See Yoneda, S., 191
—; Yates, B. F.: Hybrid Ions, 1783 Kneisler, J. R.
Supermolecular-Polarizable Jung, S. —; Allinger, N. L.: Ab Initio and
Continuum Approach to —; Min, D.; Hollingsworth, R. I.: Density Functional Theory
Solvation: Application to the A Metropolis Monte Carlo Study of Stmetures and
Mechanism of the Stevens Method for Analyzing the Energies for
Rearrangement, 1444 Energetics and C^amics of Dimethoxymethane as a
Hecht, P. See Kroemer, R. T., 1296 Lipopolysaccharide Model for the Anomeric
Heffelfinger, G. S. Supramolecular Structure and Effect, 757
—; Lewitt, M. E.: A Comparison Organization, 238 Kollman, P. A. See Chipot, C., 1112
between Two Massively Jursic, B. S. Kollman, P. A. See Cornell, W. D.,
Parallel Algorithms for Monte —; Zdravkovski, Z.: An Ab Initio 1541
Carlo Computer Simulation: A Study of Heterodienophiles Kolossvarym, I. See Kovacs, A.,
Investigation in the Grand Addition to 2,3-Diaza-l,3- 1804
Canonical Ensemble, 250 Butadiene: An Example of Komatsu, T.
Hefter, G. T. See Clare, B. W., 306 Endo-Lone-Pair Effect on the —; Noro, T.; Sasaki, F.; Tatewaki,
Hencsei, P. See Csonko, G. I., 767 Reaction Energy Barrier, 298 H.: (^ality of Correlating
1868 VOL. 17, NO. 16
AUTHOR INDEX
Functions Generated from Evolution Equations, Using Parametrization for Neutral
Commonly Used Basis Sets, Interaction Representation Solutes in CCI4, 821
1276 and Adaptive Time Step Lusk, E. See Harrison, R. J., 124
Kono, H. Integrator, 1287
—; Doi, J.: A New Method for Lenstra, A. T. H. See Wu, G., 1245
Mamantov, G. See Williams, S. D.,
Side-Chain Conformation Lenstra, A. T. H. See Wu, G., 1820 1696
Prediction Using a Hopfield Leszczynski, J. See Sponer, J., 841 Mariam, Y. H. See Sawyer, A., 204
Network and Reproduced Levitt, M. S^ Zhou, Z., 13M
Martins-Costa, M. T. C. S^
Rotamers, 1667 Lewitt, M. E. See Heffelfinger, Tunon, L, 19
Koppel, I. See Burk, P., 30
G. S., 250
Koppel, I. A. See Burk, P., 30 Mavri, J. See Lensink, M. F., 1287
Li, B. See Cao, X., 851
Kovacs, A. McAdoo, D. J. See Hudson, C. E.,
Li, S.
—; Kolossvarym, I.; Csonka, G. I.; 1532
—; Huang, C.-H.; Molecular
Hargittai, L: Theoretical Study McCammon, J. A. See
Mechanics Simulation Studies
of Intramolecular Hydrogen Antosiewicz, J., 1633
of Dienoic Hydrocarbons:
Bonding and Molecular McDowell, S. A. C.
Geometry of 2-Trifluoro- From AlkOTK to ^Palmitoy^ dipole Moment DerivaHves and
2-lmoleoyl-phosphatidylcholmes, P tor tV
methylphenol, 1804 Integrated Intensities for the
Krissinel, E. B. Vibrational Transitions of N2
—; Agmon, N.: Spherical Li, X.-Y. -HF, 1338
Symmetric EHffusion Problem, —; Tian, A.-M.; He, F.-C.; Yan, McGaughey, G. B.
1085 G.-S.: Electron Transfer —; Stewart, E. L.; Bowen, J. P.: Ab
Kroemer, R. T. Integral between Two Zero-
Initio and Molecular
—; Hecht, P.; Liedl, K. R.; Different Overlap States, 1108
Mechanics (MM2 and MM3)
Electrostatic Descriptors in Liang, G.
Calculations of Positively
Comparative Molecular Field —; Fox, P. C.; Bowen, J. P.: Charged Conjugated
Analysis: A Comparison of Parameter Analysis and Nitrogen-Containing
Molecular Electrostatic and Refinement Toolkit System Compounds, 1395
Coulomb Potentials, 1296 and its Application in MM3
Mennucci, B. See Cossi, M., 57
Krogh-Jespersen, K. See Ding, Y., Parameterization for
Meyer, B. See Ott, K.-H., 1068
338 Phosphine and its Derivatives,
Meza, J. C.
Kuczera, K. 940
One- and Multidimensional Liao, M. See Cao, X., 851 —; Judson, R. S.; Faulkner, T. R.;
Conformational Free Energy Liedl, K. R. See Kerdcharoen, T., Treasurywala, A. M.: A
Simulations, 1726 1564 Comparison of a Direct Search
Kudo, T. Liedl, K. R. See Kroemer, R. T., Method and a Genetic
—; Hashimoto, F.; Gordon, M. S.: 1296 Algorithm for Conformational
Ab Initio Study of Cyclic Searching, 1142
Lii, J.-H. See Allinger, N. L., 642
Siloxanes (HjSiO)^: n = 3, 4, Millot, C. See Tuhon, I., 19
Lii, J.-H. See Nevins, N., 695
5, 1163 Min, D. See Jung, S., 23®
Liljefors, T. See Gundertofte, K.,
Kuhn, N. See Zhou, Z., 1344 Miyoshi, E. See Tatewaki, H., 1056
429
Kumar, S. Mizan, T. I.
Littlefield, R. J. See Foster, 1. T.,
—; Payne, P. W.; Vasquez, M.: —; Savage, P. E.; Ziff, R. M.:
109
Method for Free-Energy Comparison of Rigid and
Littlefield, R. J. See Harrison, R. J.,
Calculations Using Iterative Flexible Simple Point Charge
124
Techniques, 1269 Water Models at Supercritical
Llano, J.
Conditions, 1757
—; Montero, L. A.: 7r-Bonding
Laidig, K. E. Montero, L. A. See Llano, J., 1371
Contribution to Restricted
—; Streitwieser, A.: Origins of
Internal Rotations in
Relative Acidity: First and
Saccharides, 1371 Nachbar, R. B. See Halgren,
Second Period Hydrides, 1771
Lee, M. L. See Black, D. R., 931 Lopez, R. T. A., 587
Lemak, A. S. ' —; Sorda, J. A.; Sordo, T. L.; Von Nagayama, K. See Endo, S., 476
—; Balabaev, N. K.: Molecular Rague Schleyer, R.: Ab Initio Nakajima, H.
Dynamics Simulation of a Study of the Formation of —; Takahashi, O.; Kikuchi, O.:
Polymer Chain in Solution by C3H3 from the Reaction of Rapid Evaluation of Molecular
Collisional Dynamics Method, CH3 with Acetylene, 905 Electrostatic Potential Maps
1685 Loew, G. See Harris, D., 273 for Amino Acids, Peptides,
Lensink, M. F. Luque, F. J. and Proteins by Empirical
—; Mavri, J.; Berendsen, H. J. C.: —; Bachs, M.; Alem^, C.; Orozco, Fimctions, 790
Simultaneous Integration of M.: Extension of MST/SCRF Nayeem, A. S^ Cheng, B., 1453
Mixed Quantum-Classical Method to Organic Solvents: Neto, B. B. See de Azevedo,
Systems by Density Matrix Ab Initio and emiempirical A. L. M. S., 167
JOURNAL OF COMPUTATIONAL CHEMISTRY 1869
AUTHOR INDEX
Nevins, N. Optimize Equilibrium Vibrational Frequencies of
—; Allinger, N. L.: Molecular Geometries and Transition Vanadium (V) Oligomers: An
Mechanics (MM4) Vibrational States, 49 Ab Initio Study Using Effective
Frequency Calculations for Perczel, A. Core Potentials, 1183
Alkenes and Conjugated —; Farkas, O; Csizmadia, 1. G.: Rinaldi, D. See Tuhon, L, 148
Hydrocarbons, 730 Peptide Models XVI. The Rivail, J. L., See Tunon, L, 19
Nevins, N. Identification of Selected Rode, B. M. See Kerdcharoen, T.,
—; Chen, K.; Allinger, N. L.: HCO—L—SER—NH 1564
2
Molecular Mechanics (MM4) Conformers via a Systematic Ruggiero, C. See Ballestrero, P.,
Calculations on Alkenes, 669 Grid Search Using Ab Initio 469
Nevins, N. Potential Energy Surfaces, 821 Ruiz-Lopez, M. F., See Tunon, L,
—; Lii, J.-H.; Allinger, N. L.: Peterson, M. L. See Treasurywall, 19
Molcular Mechanics (MM4) A. M., 1171 Ruiz-Lopez, M. F. See Tunon, L,
Calculations on Conjugated Petterson, I. See Gundertofte, K., 148
Hydrocarbons, 695 429
Nicolini, C. See Delfini, D., 74 Pickup, B. T. See Grant, J. A., 1653 Sakai, Y. See Tatewaki, H., 1056
Nieplocha, J. See Harrison, R. J., Platt, D. E. Sando, K. M. See Covick, L. A.,
124 —; Silverman, B. D.: Registration, 992
Noro, T. See Komatsu, T., 1276 Orientation, and Similarity of Sanner, M. F. See Reva, B. A., 1025
Norrby, P.-O. See Gundertofte, K., Molecular Electrostatic Sasaki, F. See Komatsu, T., 1276
429 Potentials through Multipole Savage, P. E. See Mizan, T. L, 1757
Matching, 358 Sawyer, A.
Oe, S. See Aihara, J.-L, 1387 Plimpton, S. —; Sullivan, E.; Mariam, Y. H.: A
Olson, A. J. See Reva, B. A., 1025 —; Hendrickson, B.: A New Semiempirical Computational
Olson, W. K. See Fenley, M. O., Parallel Method for Molecular Study of Electron Transfer
976 Dynamics Simulation of Reactivity of One- vs. Two-
Orozco, M. See Luque, F. J., 821 Macromolecular Systems, 326 Ring Model Systems for
Osawa, E. See Aihara, J.-L, 1387 Poirier, R. A. See Wang, Y., 313 Antnracycline
Ott, K.-H. Pharmacophores. 1. A.
—; Meyer, B.: Parameterization of Rauhut, G. Rationale for Model of Action,
GROMOS Force Field of Combined Ab Initio and Density 204
Oligosaccharides and Functional Study of Ring Scarminio, I. S. See deAzevedo,
Assessment of Efficiency of Chain Tautomerism in A. L. M. S., 167
Molecular Dynamics Benzofurazan-l-Oxide, 1848 Scheraga, H. A. See Augspurger,
Simulations, 1068 Reddy, M. R. See Kandadai, N. S., J. D., 1549
1328 Scheraga, H. A. See Cheng, B.,
Panin, A. I. Reiling, S. 1453
—; Sizova, O. V.: Direct Cl Method —; Brickmann, J.; Schlenkrich, M.; Schlegel, H. B. See Peng, C., 49
in Restricted Configuration Bopp, P. A.: Theoretical Schlenkrich, M. See Reiling, S., 133
Spaces, 178 Investigations on 1,2- Schlenkrich, M. See Reiling, S., 450
Pappu, R. V. Ethanediol: The Problem of Schleyer, P. v. R. See Reindl, B.,
—; Schneller, W. J.; Weaver, D. L.: Intramolecular Hydrogen 1406
Electrostatic Multipole Bonds, 133 Schleyer, P. von R. See Allinger,
Representation of a Reiling, S. N. L., 385
Polypeptide Chain: An —; Schlenkrich, M.; Brickmann, J.: Schneller, W. J. See Pappu, R. V.,
Algorithm for Simulation of Force Field Parameters for 1033
Polypeptide Properties, 1033 Carbohydrates, 450 Shankle, G. See Williams, S. D.,
Parker, C. G. See Black, Reindl, B. 1696
D. R., 931 —; Clark, T.; Schleyer, P. v. R.: A Shen, J.
Patchkovskii, S. New Method of Empirical —; Wendoloski, J.: Electrostatic
—; Thiel, W.: Analytical Second Force Field Calculations on Binding Energy Calculation
Derivatives of the Energy in Localized and Delocalized Using the Finite Difference
MNDO Methods, 1318 Carbocations, 1406 Solution to the Linearized
Payne, P. See Zhou, Z., 1344 Reva, B. A. Poisson-Boltzmann Equation:
Payne, P. W. See Kumar, S., 1269 —; Sanner, M. F.; Olson, A. J.; Assessment of Its Accuracy,
Pearlman, D. A. See Chipot, C., Finkelstein, A. V.: Lattice 350
1112 Modeling: Accuracy of Energy Shepard, R. L. See Foster, 1. T., 109
Peng, C. Calculations, 1025 Shepard, R. L. See Harrison, R. J.,
—; Ayala, P. Y.; Schlegel, H. B.; Ribeiro-Claro, P. J. A. 124
Frisch, M. J.: Using Redundant —; Amado, A. M.; Teixeira-Dias, Siegbahn, P. E. M.
Internal Coordinates to J. J. C.: Structures and Models for the Description of the
1870 VOL 17, NO. 16
AUTHOR INDEX
and OH ~ Ions in Computation of Molecular An Improvement of
Water, 1099 Solid Angles, 1612 Davidson's Iteration Method:
Silverman, B. D. See Platt, D. E., Teixeira-Dias, J. J. C. See Ribeiro- Applications to MRCI and
358 Claro, P. J. A., 1183 MRCEPA Calculations, 267
Sizova, O. V. See Panin, A. I., 178 Thiel, W. See Bakowies, D., 87 van Der Vorst, H. A. See van Dam,
Sleijpen, G. L. G. See van Dam, Thiel, W. See Patchkovskii, S., 1318 H. J. J., 267
H. J. J., 267 Thomas, G. S. See Harrison, R. J., van Lenthe, J. H. See van Dam,
Sorda, J. A. See Lopez, R., 905 124 H. J. J., 267
Sordo, T. L. See Lopez, R., 905 Tian, A.-M. See Li, X.-Y., 1108 Van Meervelt, L. See Wu, G., 1245
Spademan, M. A. Tilson, J. L. See Foster, I. T., 109 Vamek, A. See Zauhar, R. J., 864
Potential Derived Charges Using Tilson, J. L. See Harrison, R. J., 124 Vamek, A.
a Geodesic Point Selection Tirado-Rives, J. —; Wipff, G.: Theorectical
Scheme, 1 —; Jorgensen, W. L.: Letter to the Calculations of Extraction
Spierenburg, P. F. See Falk, M., Editor: Viability of Molecular Selectivity: Alkali Cation
409 Modeling with Pentium-Based Complexes of Calix[4]-bis-
Sponer, J. PCs, 1385 crown6 in Pure Water,
—; Leszczynski, J.; Hobza, P.; Base Tomimoto, M. Chloroform, and at a Water/
Stacking in Cytosine Dimer. A —; Go, N.; Wako, H.: Chloroform Interface, 1520
Comparison of Correlated Ab Conformational Analysis of Vasquez, M. See Kumar, S., 1269
Initio Calculations with Three Nucleic Acid Molecules with Vasquez, M. See Zhou, Z., 1344
Emperical Potential Models Flexible Furanose Rings in
Ventura, O. N.
and Density Functional Dihedral Angle Space, 910
—; Kieninger, M.; Coitino, E. L.:
Theory Calculations, 841 Tortorelli, L. J. See Williams,
Density Fvmctional Study of
Stacho, L. L. See Domotor, Gy., S. D., 1696
Isomerization of Fluoro- and
289 Treasurywala, A. M.
Chloroformaldehyde Radical
Stave, M. See Harrison, R. J., 124 —; Jaeger, E. P.; Peterson, M. L.:
Cations, 1309
Stefanov, B. B. See Cioslowski, J., Conformational Searching
Verbruggen, M. G. See Wu, G.,
1352 Methods for Small Molecules.
1245
Stegmann, R. III. Study of Stochastic
von R. Schleyer, P. See Allinger,
—; Frenking, G.: Silaacetylene: A Methods Available in SYBYL
N. L., 489
Possible Target for and MACROMODEL, 1171
Von Rague Schleyer, R. See
Experimental Studies, 781 Treasurywala, A. M. See Meza,
Lopez, R., 905
Stepanov, N. F. See Buchachenko, J. C., 1142
A. A., 919 Trigo, J. R. See Giordan, M., 156
Stevens, R. See Harrison, R. J., 124 Tunon, 1. Wagner, A. F. See Foster, I. T., 109
Stewart, E. L. See McGaughey, —; Martins-Costa, M. T. C.; Millot, Wagner, A. F. See Harrison, R. J.,
G. B., 1395 C.; Ruiz-Lopez, M. F.; Rivail, 124
Streitwieser, A. See Laidig, K. E., J. L.: A Coupled Density Wako, H. See Endo, S., 476
1771 Functional-Molecular Wako, H. See Tomimoto, M., 910
Suhai, S. See Kieninger, M., 1508 Mechanics Monte Carlo Walter, J. A. See Falk, M., 409
Sullivan, E. See Sawyer, A., 204 Simulation Method: The Wang, Y.
Sun, Y. See Cornell, W. D., 1541 W'ater Molecule in Liquid —; Poirier, R. A.: Computational
Svensson, B. R. Water, 19 Developments in Generalized
—; Woodward, C. E.: Constant- Tunon, I. Valence Bond Calculations,
NT/x Simulations: Free Energy —; Ruiz-Lopez, M. F.; Rinaldi, D.; 313
Difference Method for Excess Bertran, J.: Computation of Wang, Y. See Campbell, G., 1712
Adsorption, 1156 Hydration Free Energies Weaver, D. L. See Pappu, R. V.,
Using a Parameterized 1033
Taft, R. W. See Burk, P., 30 Continuum Model: Study of Wendoloski, J. See Shen, J., 350
Takahashi, O. See Nakajima, H., Equilibrium Geometries and Wiberg, K. B.
790 Reactive Processes in Water —; Castejon, H.; Keith, T. A.:
Tatewaki, H. Solution, 148 Solvent Effects: 6. A
—; Katsuki, S.; Sakai, Y.; Miyoshi, Comparison between Gas
E.: Applications of Spectral- Umeyama, H. See Yoneda, S., 191 Phase and Solution Acidities,
Representation Model as a 185
Potential Method for Cu Vajda, S. See Gulukota, K., 418 Williams, S. D.
Clusters, 1056 Van Alsenoy, C. See Wu, G., 1245 —; Harper, W.; Mamantov, G.;
Tatewaki, H. See Komatsu, T., Van Alsenoy, C. See Wu, G., 1820 Tortorelli, L. J.; Shankle, G.:
1276 van Dam, H. J. J. Ab Initio MO Study of Selected
Taverner, B. C. —; van Lenthe, J. H.; Sleijpen, Aluminum and Boron
Improved Algorithm for Accurate G. L. G.; vander Vorst, H. A.: Chlorides and Huorides:
JOURNAL OF COMPUTATIONAL CHEMISTRY 1871
AUTHOR INDEX
Comparison with B NMR Oligomers Studied by Zauhar, R. J.
Spectra of a Tetrachloroborate Theoretical Methods: Joint —; Vamek, A.: A Fast and Space-
Melt, 1696 Analysis of Computational Efficient Boundary Element
Wilson, S. R. See Allinger, and X-Ray Results of the Method for Computing
N. L., 747 Configurational Isomers of Electrostatic and Hydration
Windwer, S. See Bradley, R. E., 1,4-bis[ 2-(3,4,5-T rimethoxy- Effects in Large Molecules, 864
1750 phenyljEthenyl] Benzene, 1245 Zdravkovski, Z. See Jursic, B. S.,
Wipff, G. See Vamek, A., 1520 298
Wong, A. T. See Harrison, R. J., Yagupolskii, L. M. See Burk, P., Zhou, Z.
124 30 —; Payne, P.; Vasquez, M.; Kuhn,
Woodward, C. E. See Svensson, N.; Levitt, M.: Finite-
Yan, G.-S. See Li, X.-Y., 1108
B. R., 1156 Difference Solution of the
Yan, J.-M. See Zhu, C.-B., 1624
Wu, G. Poisson-Boltzmann Equation:
Yates, B. F. See Heard, G. L., 1444
—; Jacobs, S.; Lenstra, A. T. H.; Complete Elimination of Self-
Yoneda, S.
van Alsenoy, C.; Geise, H. J. Energy, 1344
—; Kitazawa, M.; Umeyama, H.:
2,5-Dimethoxy-l ,4-Bis[ 2,4- Zhu, C.-B.
Molecular Dynamics
DimethoxyphenyDethenyljBenzene —; Yan, J.-M.: Investigation of
Simulation of a Rhinovirus
Studied by Quantum Interaction in C^q Embedded
Capsid under Rotational
Chemical Calculations and Complexes (X@C^) ( X =
Symmetry Boundary
Single Crystal X-Ray Alkali or Halogen) at a Series
Conditions, 191
Diffraction, 1820 of Radical Positions by
Wu, G. Yoshida, M. See Aihara, J.-L, 1387 Buckingham Potential
—; Jacobs, S.; Verbruggen, M. G.; Yoshioki, S. Fimction, 1624
Lenstra, A. T. H.; Van Alsenoy, Internal Dynamics of a Globular Ziff, R. M. See Mizan, T. I., 1757
C.; Geise, H. J.; Van Meervelt, Protein in Water, 878 Zimmerman, S. S. See Black,
L.: Phenylene Vinylene Yu, W. See Campbell, G., 1712 D. R., 931
1872 VOL. 17, NO. 16