Journal of Computational Chemistry 1995: Vol 16 Index

15 Pages·1995·3 MB·English

Journal of
Computational
Chemistry
Editors;_ Editorial Advisory Board;_
Norman L Allinger Enrico dementi 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,
Keiji Morokuma
University of Georgia, Australia
Warren J. Hehre Department of Chemistry,
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Wavefunction, 18401 Von Emory University, Harold A. Scheraga
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Eiji Osawa
Institut fiir Organische Chemie, Ithaca, NY 14853-1301
William L. Jorgensen Department of Knowledge-
Universitat Erlangen-Niirnberg
Department of Chemistry, Based Information Andrew Streitwieser, Jr.
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Yale University, Engineering, Department of Chemistry,
Erlangen, Germany
225 Prospect Street, Toyohashi University of University of California,
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Journal of
Computational
Chemistry
Author Index to Volume 16
Verts, J. Development and Solvation Problems: Iterative
Vn Improved Molecular Modeling Applications, 1141 versus Matrix-Inversion
Method for the Prediction of Bharadwaj, R. Procedures and the
Enantioselectivity, 914 —; Windemuth, A.; Sridharan, S.; Renormalization of the
Vjay, See Clark, K. P., 1210 Honig, B.; Nicholls, A.: TTie Apparent Charges, 1449
Vkermark, B. See Norrby, P.-O., Fast Multipole Boundary See Coitino, E. L., 20
620 Element Method for Molecular Campos, F. F.
Vlsberg, B. K. Electrostatics: An Optimal —; Rollett, J. S.: The Exponents
’ast. Fuzzy C-Means Clustering of Approach for Large Systems, Method for Calculating
Data ^ts with Many Features, 898 Equilibrium Concentrations of
414 Bickelhaupt, F. M. Complex Species in Solution,
Vltona, C. See Huige, C. J. M., 56 —; Sola, M., von Rague Schleyer, 534
Vmisaki, T. P.: Theoretical Investigation of Catlow, C. R. A. See Willock, D. J.,
—; Fujiwara, T.; Kusumi, A.; the Relative Stabilities of 628
Miyagawa, H.; Kitamura, K.: XSSX and X2SS Isomers (X Cesco, J. C.
Error Evaluation in the Design = F, Cl, H, and CH3), 465 —; Denner, C. C.; Rosso, A. E.;
of a Special-Purpose Processor Bofill, J. M. Perez, J. E.; Ortiz, F. S.;
That Calculates Nonbounded —; Comajuan, M.: Analysis of the
Contreras, R. H.; Giribet,
Forces in Molecular Dynamics Update Hessian Matrices for
C. G.; Ruiz de Azua, M. C.:
Simulations, 1120 Locating Transition
Numerical Evaluation of
Vrgos, P. See Eisenhaber, F., 273 Structures, 1326
Three- and Four-Center
Bohm, H.-J.
Bielectronic Integrals Using
Jachs, M. See Orozco, M., 563 —; Brode, S.: Ab Initio SCF Exponential-Type Atomic
laranovski, V. I. See Sizova, Calculations on Low-Energy Orbitals, 1507
O. V., 586 Conformers of Cha, O. J. See Yoo, S.-E., 449
iarth, E. Cyclohexaglycine, 146
Chen, P. C.
—; Kuczera, K.; Leimkuhler, B.; Bousida, D. See Kumar, S., 1339
The Molecular Structures and the
Skeel, R. D.: Algorithms for Bowen, J. P. See McGaughey,
Absorption Maxima of the H-
Constrained Molecular G. B., 1250
Chromophores of the Indigoid
Dynamics, 1192 Braccini, I. See Engelsen, S. B.,
Dyes, 945
lashford, D. See You, T., 743 1096
layly, C. See Cieplak, P., 1357 Brode, S. See Bohm, H.-J., 146 Chesnut, D. B.
lehnejad, H. Brooks III, C. L. See Young, W. S., A Comparative Quantum
Maghari, A.; Najafi, M.: The 715 Mechanical Study of Bond
Extended Law of Brooks, B. R. Separation Energies as a
Corresponding States and the —; Janezic, D.; Karplus, M.: Measure of Cyclic
Intermolecular Potentials for Harmonic Analysis of Large Conjugation, 1227
He—He and Ne—Ne, 441 Systems. 1. Methodology, 1522 Cieplak, P.
lekker, H. See Janezic, D., 1543, 1554 —; Cornell, W. D.; Bayly, C.;
Berendsen, H. J. C.; van Bursi, R. Kollman, P. A.: Application of
Gunsteren, W. F.: Force and —; Lankhorst, M.; Feil, D.: the Multimolecule and
! Virial of Torsional-Angle- Uncoupled Hartree-Fock Multiconformational RESP
Dependent Potentials, 527 Calculations of the Methodology to Biopolymers:
lerendsen, H. J. C. See Bekker, Polarizability and Charge Derivation for DNA,
H., 527 Hyperpolarizabilities of RNA, and Proteins, 1357
temardo, D. N. Nitrophenols, 545 See Howard, A. E., 243
Ding, Y.; Krogh-Jespersen, K.; Cioslowski, J. See Stefanov, B. B.,
Levy, R. M.; Evaluating Cammi, R. 1394
Polarizable Potentials on —; Tomasi, J.: Remarks on the Use Clark, K. P.
Distributed Memory Parallel of the Apparent Surface —; Ajay: Flexible Ligand Docking
Computers: Program Charges (ASC) Methods in without Parameter
AUTHOR INDEX
Adjustment across Four Dijkman, J. P. See de Vries, A. H., Essex, J. W.
Ligand-Receptor Complexes, 37 —; Jorgensen, W. L.: An Empirical
1210 Dillen, J. L. M. Boundary Potential for Water |
Cohen, A. A. An Empirical Force Field. I. Droplet Simulations, 951
—; Shatzmiller, S. E.: Localization Alkanes, 595 See Severance, D. L., 311 j
and Quantitative Evaluation Ewig, C. S. See Liang, C., 883
An Empirical Force Field. II.
of Potent Local Binding Sites
Crystalline Alkanes, 610
on the Accessible Feil, D. See Bursi, R., 545
Ding, Y. See Bernardo, D. N., 1141
Lennard-Jones Surface, 1459 See Vamek, A. A., 1 I
Coitiho, E. L. Dinur, U. Ferguson, D. M. \
—; Tomasi, Cammi, R.: On the —; Hagler, A. T.; Geometry- Parameterization and Evaluation j
Evaluation of the Solvent Dependent Atomic Charges: of a Flexible Water Model, 501
Polarization Apparent Methodology and Application Fischer, T. H.
Charges in the Polarizable to Alkanes, Aldehydes, —; Petersen, W. P.; Liithi, H. P.: A
Continuum Model: A New Ketones, and Amides, 154 New Optimization Technique
Formulation, 20 Duan, Y. for Artificial Neural Networks
Comajuam, M. See Bofill, J. M., —; Kumar, S.; Rosenberg, J. M.; Applied to Prediction of Force
1326 Kollman, P. A.: Gradient Constants of Large Molecules,
SHAKE: An Improved 923
Concha, M. C. See
Method for Constrained Foces-Foces, C. See Llamas-Saiz,
Habibollahzadeh, D., 654
Energy Minimization in A. L., 263
Contreras, R. H. See Cesco, J. C.,
Macromolecular Simulations, Frisch, M. J. See Wong, M. W., 385
1507
1351 Fuhua, H. See Zhexin, X., 1468
Copenhaver, A. S. See Ritchie, Fujiwara, T. See Amisaki, T., 1120
Dudek, M. J.
J. P., 777 Furlani, T. R.
—; Ponder, J. W.: Accurate
Cornell, W. D. See Cieplak, P., —; King, H. F.: Implementation of
Modeling of the
1357 a Parallel Direct SCF
Intramolecular Electrostatic
See St.-Amant, A., 1483 Algorithm on Distributed
Energy of Proteins, 791
Cramer, C. J. See Liotard, D. A., Memory Computers, 91
Dupuis, M. See Marquez, A. M.,
422 Furuki, T.
395
Crippen, G. M. —; Sakurai, M.; Inoue, Y.: An
Intervals and the Deduction of Application of the Reaction
Drug Binding Site Models, 486 Egert, E. See Koch, U., 937 Field Theory to Hydrated
Eisenhaber, F. Metal Cations in the :
—; Lijnzaad, P.; Argos, P.; Sander, Framework of the MNDO, ,|
D'Souza, V. T. See Tong, W., 705 C.; Scharf, M.: The Double AMI, and PM3 Methods, 378 !j
Dagher, M.
Cubic Lattice Method:
—; Kobersi, M.; Kobeissi, H.: The
Efficient Approaches to Gabb, H. A.
True Diatomic Potential as a
Numerical Integration of —; Lavery, R.; Prevost, C.: Efficient i
Perturbed Morse Function,
Surface Area and Volume and Conformation Space Sampling
723
to Dot Surface Contouring of for Nucleosides Using Internal
Dauchez, M.
Molecular Assemblies, 273 Coordinate Monte Carlo
—; Derreumaux, P.; Lagant, P.;
Simulations and a Modified
Vergoten, G.: A Vibrational Elguero, J. See Llamas-Saiz, A. L.,
Furanose Description, 667
Molecular Force Field of 263
Gabdoulline, R. R.
Model Compounds with Engelsen, S. B.
—; Zheng, C.: Effects of the Cutoff
Biological Interest. IV. —; Perez, S.; Braccini, I.; Herve du
Center on the Mean Potential
Parameters for the Different Penhoat, C.: Internal Motions
and Pair Distribution
Glycosidic Linkages of of Carbohydrates as Probed by
Functions of Liquid Water,
Oligosaccharides, 188 Comparative Molecular
1428
Denner, C. C. See Cesco, J. C., Modeling and Nuclear Gerwens, H.
1507 Magnetic Resonance of Ethyl —; Jug, K.: SINDOl Study of the
Derreumaux, P. See Dauchez, M., /3-Lactoside, 1096 Photoreaction of
188 Erion, M. D. Tetramethylene Sulfone, 405
de Vries, A. H. —; Reddy, M. R.: Calculation of Gibson, K. D. See Ripoll, D. R.,
—; Van Duijnen, P. Th.; Juffer, Relative Free Energy 1153
A. H.; Rullmann, J. A. C.; Differences for the Covalent Gilson, M. K.
Dijkman, J. P.; Merenga, H.; Hydration of Organic —; McCammon, J. A.; Madura,
Thole, B. T.: Implementation Compounds: A Combined J. D.: Molecular Dynamics
of Reaction Field Methods in Quantum Mechanical and Simulation with a Continuum
Quantum Chemistry Free Energy Perturbation Electrostatic Model of the
Computer Codes, 37 Study, 1513 Solvent, 1081
1570 VOL. 16, NO. 12
AUTHOR INDEX
Giribet, C. G. See Cesco, J. C., Herrmann, F. Jorgensen, W. L. See Essex, J. W.,
1507 —; Suhai, S.: Energy Minimization 951
Glebov, A. S. See Vamek, A. A., 1 of Peptide Analogues Using See Maxwell, D. S., 984
Gleiter, R. Genetic Algorithns, 1434 See Severance, D. L., 311
—; Pfeifer, K.-H.; Koch, W.: Hertwig, R. H. Judson, R. S.
Propella [ ] Prismane and Its —; Koch, W.: On the Accuracy of —; Tan, Y. T.; Mori, E.; Melius, C.;
34
Congeners; A MO-Theoretical Density Functionals and Their Jaeger, E. P.; Treasurywala,
Study, 31 Basis ^t Dependence; An A. M.; Mathiowetz, A.;
Glukhovtsev, M. N. See Pepper, Extensive Study on the Main Docking Flexible Molecules: A
M. J. M., 207 Group Homonuclear Diatomic Case Study of Three Proteins,
Go, N. See Sunada, S., 328 Molecules Li 2 to Br2, 576 1405
Gogonea, V. Herve du Penhoat, C. See Juffer, A. H. See de Vries, A. H.,
—; Osawa, E.; An Improved Engelsen, S. B., 1096 37
Hill, J.-R. See Liang, C., 883
Algorithm for the Analytical Jug, K. See Gerwens, H., 405
Hobza, P.
Computation of Solvent-
—; Sponer, J.; Reschel, T.: Density
Excluded Volume. The Karplus, M. See Brooks, B. R., 1522
Functional Theory and
Treatment of Singularities in See Roux, B., 690
Molecular Clusters, 1315
Solvent-Accessible Surface Hodge, C. N. See Luty, B. A., 454 Khan, 1. M. See Pratt, L. M., 1067
Area and Volume Functions, Holst, M. J. Kim, C. K. See Lee, I., 1045
817 —; Saied, F.; Numerical Solution King, H. F. See Furlani, T. R., 91
Gresh, N. of the Nonlinear Poisson- Kitamura, K. See^Amisaki, T., 1120
—; Stevens, W. J.; Krauss, M.: Boltzmann Equation: Klein, D. J. See Zivkovic, T., 517
Mono- and Poly-Ligated Developing More Robust and Klein, T. E. See Leach, A. R., 1378
Complexes of Zn^^: An Ab Efficient Methods, 337 Kobeissi, H. See Daghar, M., 723
Initio Analysis of the Honig, B. See Bharadwaj, R., 898 Kobersi, M. See Daghar, M., 723
Metal-Ligand Interaction Howard, A. E. Koca, J.
Energy, 843 —; Cieplak, P.; Kollman, P. A.: A —; Perez, S.; Imberty, A.:
Energetics of Zn^^ Binding to a Molecular Mechanical Model Conformational Analysis and
Series of Biologically Relevant that Reproduces the Relative Flexibility of Carbohydrates
Ligands: A Molecular Energies for Chair and Twist- Using the CICADA Approach
Mechanics Investigation Boat Conformations of 1,3- with MM3, 296
Grounded on Ab Initio Self- Dioxanes, 243 Koch, U.
Consistent Field Huige, C. J. M. —; Egert, E.: An Improved
Supermolecular —; Altona, C.: Force Field Description of the Molecular
Computations, 856 Parameters for Sulfates and Charge Density in Force Fields
Grice, M. E. See Habibollahzadeh, Sulfamates Based on Ab Initio with Atomic Multipole
D., 654 Calculations: Extensions of Moments, 937
Guamieri, F. AMBER and CHARMm Koch, W. See Gleiter, R., 31
—; Wilson, S. R.: Conformational Fields, 56 See Hertwig, R. H., 576
Memories and a Simulated Kollman, P. A. See Cieplak, P.,
Annealing Program That Imberty, A. See Koca, J., 296 1357
Learns; Application to LTB4, Inoue, Y., See Furuki, T., 378
See Duan, Y., 1351
648
See Howard, A. E., 243
Jaeger, E. P. See Judson, R. S., 1405
See Kumar, S., 1339
Habibollahzadeh, D. Janezic, D. See St.-Amant, A., 1483
—; Grice, M. E.; Concha, M. C.; —; Brooks, B. R.: Harmonic See Sun, Y., 1164
Murray, J. S.; Politzer, P.: Analysis of Large Systems. II. Krauss, M. See Gresh, N., 843
Nonlocal Density Functional Comparison of Different Krogh-Jespersen, K. See Bernardo,
Calculation of Gas Phase Protein Models, 1543 D. N., 1141
Heats of Formation, 654 —; Venable, R. M.; Brooks, B. R.: Kuczera, K. See Barth, E., 1192
Harmonic Analysis of Large
Hagler, A. T. See Dinur, U., 154 Kumar, S.
Systems. III. Comparison with
See Liang, C., 883 —; Rosenberg, J. M.; Bousida, D.;
Molecular Dynamics, 1554
Halgren, T. A. See St.-Amant, A., Swendsen, R. H.; Kollman,
See Brooks, B. R., 1522
1483 P. A.: Multidimensional Free-
Janoschek, R. See Pepper,
Harrison, R. J. See Wong, A. T., M. J. M., 207 Energy Calculations Using the
1291 Jhon, M. S. See Park, J. M., 1011 Weighted Histogram Analysis
Hartsough, D. S. See Stanton, See Yoon, J. H., 478 Method, 1339
R. V., 113 Johnson, M. A. See Walker, P. D., See EXian, Y., 1351
Hawkins, G. D. See Liotard, D. A., 1474 Kusumi, A. See Amisaki, T., 1120
422 Jonsson, B. See Svensson, B., 370 Kwon, O. Y. See Park, J. M., 1011
JOURNAL OF COMPUTATIONAL CHEMISTRY 1571
AUTHOR INDEX
Lagant, P. See Dauchez, M., 188 Luque, F. J. See Orozco, M., 563 Melius, C. See Judson, R. S., 1405
Lankhorst, M. See Bursi, R., 545 Liithi, H. P. See Fischer, T. FI., 923 Menendez, M. 1.
Lavery, R. See Gabb, H. A., 667 Luty, B. A. —; Suarez, D.; Sordo, J. A.; Sordo,
Leach, A. R. —; Wasserman, Z. R.; Stouten, T. L.: Theoretical Study of the
—; Klein, T. E.: A Molecular P. F. W.; Hodge, C. N.; Gas-Phase Addition of HF and
Dynamics Study of the Zacharias, M.; McCammon, HCl to Ethylene: Analysis of ;
Inliibition of Chicken J. A.: A Molecular Mechanics/ the Catalytic Action of I
Dihydrofolate Reductase by a Grid Method for Evaluation of Dimeric Halides, 659 j
Phenyl Triazine, 1378 Ligand-Receptor Interactions, Merenga, H, See de Vries, A. H., j
Lee, B.-S. See Lee, L, 1045 454 37
Lee, 1. Lybrand, T. P. See Swanson, E., Merz Jr., K. M. See Stanton, R. V.,
—; Kim, C. K.; Lee, B.-S.: Ab Initio 1131 113
Molecular Orbital Studies of Lynch, G. C. See Liotard, D. A.,
See Vincent, J. J., 1420 j
Nonidentity Allyl Transfer 422
Mestres, J. |
Reactions, 1045
—; Scuseria, G. E.: Genetic |
Leimkuhler, B. See Barth, E., 1192 Madura, J. D. See Gilson, M. K., 1
Algorithms: A Robust Scheme
Leslie, M. See Willock, D. J., 628 1081
for Geometry Optimizations ■
Levy, R, M. See Bernardo, D. N., Maggiora, G. M. See Walker,
and Global Minimum I
1141 P. D., 1474
Structure Problems, 729 !
Li, Y. S. Maghari, A. See Behnejad, H., 441
Mezey, P. G. See Walker, P. D., |
—; Wrinn, M. C.; Newsam, J. M.; Magnusson, E.
1238 [
Sears, M. P.: Parallel Electrostatic Bonding Models: A
Implementation of a Mesh- Test on Group 1 and 2 Metal See Walker, P. D., 1474 ;
Based Density Functional Complexes with H2O, NH3, Miyagawa, H. See Amisaki, T., I
Electronic Structure Code, 226 H2S, PH3, and Related 1120 I
Liang, C. Ligands, 1027 Mo, O. See Llamas-Saiz, A. L., 263 !
—; Yan, L.; Hill, J.-R.; Ewig, C. S.; Marquez, A. M. Moberg, C. See Norrby, P.-O., 620 |
Stouch, T. R.; Hagler, A. T.: —; Dupuis, M.: Parallel Morales, J. J.
i
Force Field Studies of Computation of the MP2 —; Nuevo, M. J.: Path Integral ;
Cholesterol and Cholesteryl Energy on Distributed Molecular Dynamics Methods:
Acetate Crystals and Memory Computers, 395 Application to Neon, 105 i
Cholesterol-Cholesterol Maseras, F.
Mori, E. See Judson, R. S., 1405 ’
Intermolecular Interactions, —; Morokuma, K.: IMOMM: A
Morokuma, K. See, Maseras, F.,
883 New Integrated Ab Initio -I-
1170
Lijnzaad, P. See Eisenhaber, F., 273 Molecular Mechanics
Lim, C. See Roussel, M. R., 1181 Geometry Optimization Murray, J. S. See Habibollahzadeh,
D., 654
Liotard, D. A. Scheme of Equilibrium
—; Hawkins, G. D.; Lynch, G. C.; Structures and Transition
Cramer, C. J.; Truhlar, D. G.: States, 1170 Najafi, M. See Behnejad, H., 441
Improved Methods for Masuda, K. See Taga, T., 235 Newsam, J. M. See Li, Y. S., 226
Semiempirical Solvation Mathiowetz, A. See Judson, R. S., Nicholls, A. See Bharadwaj, R., 898
Models, 422 1405
See Sridharan, S., 1038 '
Lipkowitz, K. B. Maxwell, D. S.
Nielsen, 1. M. B.
—; Peterson, M. A.: Evaluation of —; Tirado-Rives, J.; Jorgensen,
—; Seidl, E. T.: Parallel Direct
Moment Statistics for W. L.: A Comprehensive
Implementations of Second-
Molecular Modeling, 285 Study of the Rotational Energy
Order Perturbation Theories,
Liwo, A. See Ripoll, D. R., 1153 Profiles of Organic Systems by
1301
Llamas-Saiz, A. L. Ab Initio MO Theory, Forming
—; Foces-Foces, C.; Mo, O.; Yanez, a Basis for Peptide Torsional Nilar, S. H. See Purisima, E. O.,
M.; Elguero, E.; Elguero, J.: Parameters, 984 681
The Geometry of Pyrazole: A McCammon, J. A. See Gilson, Norrby, P.-O.
Test for Ab Initio Calculations, M. K., 1081 —; Warnmark, K.; Akermark, B.;
263 See Luty, B. A., 454 Moberg, C.: Unusual
Lopez, G. E. McGaughey. G. B. Conformational-Determining
The Electronic Structure of Weakly —; Stewart, E. L.; Bowen, J. P.: Ab Interactions in
Bound Systems. I. Rare-Gas Initio and Molecular Oxymethylpyridines: An Ab
Bimolecular Cations, 758 Mechanics (MM2 and MM3) Initio Study and an Improved
The Electronic Structure of Weakly Calculations of Method for Refining
Bound Systems. 11. NeX^ and Nonconjugated Positively Molecular Mechanics
ArX^(X = H2O, HCl, and Charged Nitrogen-Containing Parameters, 620
HF) Bimolecular Cations, 768 Compounds, 1250 Nuevo, M. J. See Morales, J. J., 105
1572 VOL. 16, NO. 12
AUTHOR INDEX
Orozco, M. Prevost, C. See Gabb, H. A., 667 Sander, C. See Eisenhaber, F., 273
—; Bachs, M.; Luque, F. J.: Price, S. L. See Willock, D. J., 628 Scharf, M. See Eisenhaber, F., 273
Development of Optimized Purisima, E. O. Scheraga, H. A. See Park, J. M.,
MST/SCRF Methods for —; Nilar, S. H.: A Simple Yet 1011
Semiempirical Calculations: Accurate Boundary Element See Ripoll, D. R., 1153
The MNDO and PM3 Method for Continuum
Schiesser, C. H. See Smart, B. A.,
Hamiltonians, 563 Dielectric Calculations, 681
1055
Ortiz, F. S. See Cesco, J. C., 1507
Osawa, E. See Gogonea, V., 817 Schubele, III, H. See Turner, J.,
Quack, M. See Pepper, M. J. M., 1271
207
Scuseria, G. E. See Mestres, J., 729
Pacios, L. F.
Quiocho, F. A. See Shen, J., 445
Atomic Radii Scales and Electron Sears, M. P. See Li, Y. S., 226
Properties Deduced from the Seidl, E. T. See Nielsen, 1. M. B.,
Charge Density, 133 Randic, M. See Zivkovic, T., 517 1301
Park, J. M. Reddy, M. R. See Erion, M. D., Severance, D. L.
—; Kwon, O. Y.; Tai No, K.; Jhon, 1513 —; Essex, J. W.; Jorgensen, W. L.:
M. S.; Scheraga, H. A.: Reschel, T. See Hobza, P., 1315 Generalized Alteration of
Determination of Net Atomic Ripoll, D. R. Structure and Parameters: A
Charges Using a Modified —; Pottle, M. S.; Gibson, K. D.; New Method for Free-Energy
Partial Equalization of Orbital Scheraga, H. A.; Liwo, A.: Perturbations in Systems
Electronegativity Method. IV. Implementation of the ECEPP Containing Flexible Degrees of
Application to Hypervalent Algorithm, the Monte Carlo Freedom, 311
Sulfur- and Phosphorus- Minimization Method, and the Sharp, K. A. See Sridharan, S., 1038
Containing Molecules, 1011 Electrostatically Driven Monte
Shatzmiller, S. E. See Cohen,
Pepper, M. J. M. Carlo Method on the Kendall
A. A., 1459
—; Shavitt, I.; von Rague Schleyer, Square Research KSRl
Shavitt, I. See Pepper, M. J. M.,
P.; Glukhovtsev, M. N.; Computer, 1153
207
Janoschek, R.; Quack, M.: Is Ritchie, J. P.
Shen, J.
the Steromutation of Methane —; Copenhaver, A. S.: Comparison
—; Quiocho, F. A.: Calculation of
Possible?, 207 of Potential-Derived Charge
Perez, J. E. See Cesco, J. C., 1507 and Atomic Multipole Models Binding Energy Differences
Perez, S. See Engelsen, S. B., 1096 in Calculating Electrostatic for Receptor-Ligand Systems
See Koca, J., 296 Potentials and Energies of Using the Poisson-Boltzmann
Petersen, W. P. See Fischer, T. H., Some Nucleic Acid Bases and Method, 445
923 Pairs, 777 Shin, J. K. See Yoon, J. H., 478
Peterson, M. A. See Lopkowitz, Robson, B. See Turner, J., 1271 Singh, R. See Turner, J., 1271
K. B., 285 Rollett, J. S. See Campos, F. F., 534 Sizova, O. V.
Peticolas, W. L. Rosenberg, J. M. See Duan, Y., —; Baranovski, V. I.: INDO
—; Rush, III, T.: Ab Initio 1351 Parameters for the Elements
Calculations of the Ultraviolet See Kumar, S., 1339 of the 1 and II Transition Rows,
Resonance Raman Spectra of Rosso, A. E. See Cesco, J. C., 1507 586
Uracil, 1261 Roussel, M. R. Skeel, R. D. See Barth, E., 1192
Petit) ean, M. —; Lim, C.: Discrete, Dynamic See Zhang, M.-Q., 365
Geometric Molecular Similarity
Polymer Modeling: A Smart, B. A.
from Volume-Based Distance
Pseudo-Diatomic Model of —; Schiesser, C. H.: On the
Minimization: Application to
Lignin, 1181 Existence of SH , SeH , and
Saxitoxin and Tetrodotoxin, 80 3 3
Petke, J. D. See Walker, P. D., 1474 Roux, B. TeH3: Discrepancies between
—; Karplus, M.: Potential Energy All-Electron and
Pfeifer, K.-H. See Gleiter, R., 31
Function for Cation-Peptide Pseudopotential Calculations,
Politzer, P. See Habibollahzadeh,
Interactions: An Ab Initio 1055
D., 654
Study, 690 Smellie, A,
Ponder, J. W. See Dudek, M. J.,
Ruiz de Azua, M. C. See Cesco, —; Teig, S. L.; Towbin, P.: Poling:
791
J. C., 1507 Promoting Conformational
Pottle, M. S. See Ripoll, D. R., 1153
Rullmann, J. A. C. See de Vries, Variation, 171
Pratt, L. M.
A. H., 37 Sola, M. See Bickelhaupt, F. M.,
—; ICian, I. M.: A Density
Rush, III, T. See Peticolas, W. L., 465
Fimctional Treatment of
Organolithium Compounds: 1261 Sordo, J. A. See Menendez, M. L,
Comparison to Ab Initio, 659
Semiempirical, and Saied, F. See Holst, M. J., 337 Sordo, T. L. See Menendez, M. L,
Experimental Results, 1067 Sakurai, M., See Furuki, T., 378 659
JOURNAL OF COMPUTATIONAL CHEMISTRY 1573
AUTHOR INDEX
Sponer, J. See Hobza, P., 1315 Svensson, B. Venugopal, R. See Turner, J., 1271
Sridharan S. —; Jonsson, B.: An Efficient Vergoten, G. See Dauchez, M., 188
—; Nicholls, A.; Sharp, K. A.: A Simulation Technique for Vincent, J. J.
Rapid Method for Calculating Electrostatic Free Energies —; Merz, Jr., K. M.: A Highly
Derivatives of Solvent with Applications to Azurin, Portable Parallel
Accessible Surface Areas of 370 Implementation of AMBER4
Molecules, 1038 Swanson, E. Using the Message Passing
See Bharadwaj, R., 898 —; Lybrand, T. P.: PVM-AMBER: Interface Standard, 1420
St.-Amant, A. A Parallel Implementation of von Rague Schleyer, P. See
—; Cornell, W. D.; Kollman, P. A.; the AMBER Molecular Bickelhaupt, F. M., 465
Halgren, T. A.; Calculation of Mechanics Package for See Pepper, M. J. M., 207
Molecular Geometries, Workstation Clusters, 1131
Relative Conformational Swendsen, R. H. See Kumar, S., Walker, P. D.
Energies, Dipole Moments, 1339 —; Mezey, P. G.: Toward
and Molecular Electrostatic Similarity Measures for
Potential Fitted Charges of Taga, T. Macromolecular Bodies:
Small Organic Molecules of —; Masuda, K.: Monte Carlo Study MEDLA Test Calculations for
Biochemical Interest by of Lipid Membranes: Substituted Benzene Systens,
Density Functional Theory, Simulation of Diparmitoyl- 1238
1483 phosphatidylcholine Bilayers —; Mezey, P. G.; Maggiora, G. M.;
Stanton, R. V. in Gel and Liquid-Crystalline Johnson, M. A.; Petke, J. D.:
—; Hartsough, D. S.; Merz Jr., Phases, 235 Application of the Shape
K. M.: An Examination of a Tai No, K. See Park, J. M., 1011 Group Method to
Density Functional/Molecular Tan, Y. T. See Judson, R. S., 1405 Conformational Processes:
Mechanical Coupled Potential, Teig, S. L. See Smellie, A., 171 Shape and Conjugation
113 Thole, B. T. See de Vries, A. H., 37 Changes in the Conformers of
Stefanov, B. B. Tirado-Rives, J. See Maxwell, 2-Phenyl Pyrimidine, 1474
—; Cioslowski, An Efficient D. S., 984 Wammark, K. See Norrby, P.-O.,
Approach to Calculation of Tomasi, J. See Cammi, R., 1449 620
Zero-Flux Atomic Surfaces See Coitiho, E. L., 20 Wasserman, Z. R. See Luty, B. A.,
and Generation of Atomic 454
Tong, W.
Integration Data, 1394 Weiner, P. See Turner, J., 1271
—; D'Souza, V. T.: The Role of the
Stevens, W. J. See Gresh, N., 843 Carboxylate Ion in Models of Wiberg, K. B. See Wong, M. W.,
385
Stewart, E. L. See McGaughey, Acyl-Chymotrypsin, 705
Willock, D. J.
G. B., 1250 Towbin, P. See Smellie, A., 171
—; Price, S. L.; Leslie, M.; Catlow,
Stouch, T. R, See Liang, C., 883 Treasurywala, A. M. See Judson,
C. R. A.: The Relaxation of
Stouten, P. F. W. See Luty, B. A., R. S., 1405
Molecular Crystal Structures
454 Trinajstic, N. See Zivkovic, T., 517 Using a Distributed Multipole
Suarez, D. See Menendez, M. I., Truhlar, D. G. See Liotard, D. A., Electrostatic Model, 628
659 422 Wilson, S. R. See Guamieri, F.,
Suhai, S. See Herrmann, F., 1434 Turner, J. 648
Sulkes, M. —; Weiner, P.; Robson, B.; Windemuth, A. See Bharadwaj, R.,
Comformational Analysis of Jet- Venugopal, R.; Schubele, III, 898
Cooled Tryptophan Analogs H.; Singh, R.: Reduced Wipff, G. See Varnek, A. A., 1
and Histamine Using the Variable Molecular Dynamics, Wong, A. T.
MM3(94) Force Field: 1271 —; Harrison, R. J.: Approaches to
Comparison with Experiment, Large-Scale Parallel Self-
973 Van Duijnen, P. Th. See de Vries, Consistent Field Calculations,
Sun, Y. A. H., 37 1291
—; Kollman, P. A.: Hydrophobic van Gunsteren, W. F. See Bekker, Wong, M. W.
Solvation of Methane and H., 527 —; Wiberg, K. B.; Frisch, M. J.: Ab
Nonbound Parameters of the A A Initio Calculation of Molar
TIP3P Water Model, 1164 —; Wipff, G.;*Glebov, A. S.; Feil, Volumes: Comparison with
Sunada, S. D.: An Application of the Experiment and Use in
—; Go, N.: Small-Amplitude Miertus-&rocco-T omasi Solvation Models, 385
Protein Conformational Solvation Model in Molecular Wrinn, M. C. See Li, Y. S., 226
Dynamics: Second-Order Mechanics and Dynamics
Analytic Relation between Simulations, 1 Yan, L. See Liang, C., 883
Cartesian Coordinates and Venable, R. M. See Janezic, D., Yanez, M. See Llamas-Saiz, A. L.,
Dihedral Angles, 328 1554 263
1574 VOL 16, NO. 12
AUTHOR INDEX
Yingwu, X. See Zhexin, X., 200, Young, W. S. Protein-Dipole
512, 1468 —; Brooks III, C. L.: Dynamic Load Langevin-Dipole Model into
Yoo, S.-E. Balancing Algorithms for Tanford-Kirkwood Theory,
—; Cha, O. J.; Prediction of LUMO Replicated Data Molecular 1468
Energy and Rate Constant by Dynamics, 715 —; Yunyu, S.; Yingwu, X.:
Comparative Molecular Field Yunyu, S. See Zhexin, X., 200, 512, Calculating the Electric
Analysis (CoMFA), 449 1468 Potential of Macromolecles: A
Yoon, J. H. Simple Method for Molecular
—; Shin, J. K.; Jhon, M. S.: Surface Triangulation, 512
Zacharias, M. See Luty, B. A., 454
Determination of C-Terminal —; Yimyu, S.; Yinwu, X.; Solving
Structure of Human Zhang, M.-Q. the Finite-Difference,
C — Ha—Ras Oncogenic —; Skeel, R. D.: Symplectic Nonlinear, Poisson-
Protein, 478 Integrators and the Boltzmann Equation under a
You, T. Conservation of Angular Linear Approach, 200
—; Bashford, D.: An Analytic Momentum, 365 Zhu, H.-Y. See Zivkovic, T., 517
Algorithm for the Rapid Zheng, C. See Gabdoulline, R. R., Zivkovic, T.
Determination of the Solvent 1428 —; Randic, M.; Klein, D. J.; Zhu,
Accessibility of Points in a Zhexin, X. H.-Y.; Trinajstic, N.; i'^alytical
Three-Dimensional Lattice —; Fuhua, H.; Yunyu, S.; Yinwu, Approach to Very Large
around a Solute Molecule, 743 X.: Incorporating the Benzenoid Polymers, 517
JOURNAL OF COMPUTATIONAL CHEMISTRY 1575