Journal of Computational Chemistry, Volume 23

Volume 23, Number 1, January 2002

• B. Jayaram, K. McConnell, Surjit B. Dixit, A. Das, David L. Beveridge:
  Free-energy component analysis of 40 protein-DNA complexes: A consensus view on the thermodynamics of binding at the molecular level. 1-14
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• Shuanghong Huo, Irina Massova, Peter A. Kollman:
  Computational alanine scanning of the 1: 1 human growth hormone-receptor complex. 15-27
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• Harold A. Scheraga, Jaroslaw Pillardy, Adam Liwo, Jooyoung Lee, Cezary Czaplewski, Daniel R. Ripoll, William J. Wedemeyer, Yelena A. Arnautova:
  Evolution of physics-based methodology for exploring the conformational energy landscape of proteins. 28-34
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• Lalith E. Perera, Thomas A. Darden, Lee G. Pedersen:
  Predicted solution structure of zymogen human coagulation FVII. 35-47
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• Martin J. Field:
  Simulating enzyme reactions: Challenges and perspectives. 48-58
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• Maricel Torrent, Djamaladdin G. Musaev, Harold Basch, Keiji Morokuma:
  Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase. 59-76
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• Keith D. Ball, Burak Erman, Ken A. Dill:
  The elastic net algorithm and protein structure prediction. 77-83
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• Dean J. Tantillo, K. N. Houk:
  Transition state docking: A probe for noncovalent catalysis in biological systems. Application to antibody-catalyzed ester hydrolysis. 84-95
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• Ramkumar Rajamani, Jiali Gao:
  Combined QM/MM study of the opsin shift in bacteriorhodopsin. 96-105
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• Marek Orzechowski, Piotr Cieplak, Lucjan Piela:
  Theoretical calculation of the coiled-coil stability in water in the context of its possible use as a molecular rack. 106-110
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• Jaroslaw Meller, Michael Wagner, Ron Elber:
  Maximum feasibility guideline in the design and analysis of protein folding potentials. 111-118
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• Pemra Doruker, Robert L. Jernigan, Ivet Bahar:
  Dynamics of large proteins through hierarchical levels of coarse-grained structures. 119-127
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• Walter Rocchia, Sundaram Sridharan, Anthony Nicholls, Emil Alexov, Alessandro Chiabrera, Barry Honig:
  Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects. 128-137
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• Corey Hardin, Michael P. Eastwood, Michael Prentiss, Zaida Luthey-Schulten, Peter G. Wolynes:
  Folding funnels: The key to robust protein structure prediction. 138-146
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• Brian N. Dominy, Charles L. Brooks III:
  Identifying native-like protein structures using physics-based potentials. 147-160
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• D. K. Klimov, D. Thirumalai:
  Is there a unique melting temperature for two-state proteins?. 161-165
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• Hagai Meirovitch:
  Polymer collapse, protein folding, and the percolation threshold. 166-171
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• Ailan Cheng, David J. Diller, Steven L. Dixon, William J. Egan, George Lauri, Kenneth M. Merz Jr.:
  Computation of the physio-chemical properties and data mining of large molecular collections. 172-183
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• Sam Kalat, Geoffrey Mann, Jan Hermans:
  Qmd-plot: A graphical utility for rapid preliminary analysis of time series of fluctuating data, developed in the context of molecular dynamics simulations. 184-188
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• Marek Wojciechowski II, Jeffrey Skolnick:
  Docking of small ligands to low-resolution and theoretically predicted receptor structures. 189-197
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Volume 23, Number 2, January 2002

• I Jen Chen, Daxu Yin, Alexander D. MacKerell Jr.:
  Combined ab initio/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds. 199-213
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• Olgun Guvench, Jörg Weiser, Peter S. Shenkin, István Kolossváry, W. Clark Still:
  Application of the frozen atom approximation to the GB/SA continuum model for solvation free energy. 214-221
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• Aline Thaís Bruni, Vitor B. P. Leite, Márcia M. C. Ferreira:
  Conformational analysis: A new approach by means of chemometrics. 222-236
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• Shuhua Li, Jing Ma, Yuansheng Jiang:
  Linear scaling local correlation approach for solving the coupled cluster equations of large systems. 237-244
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• John L. Klepeis, Christodoulos A. Floudas:
  Ab initio prediction of helical segments in polypeptides. 245-266
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• Yu-Dong Cai, Xiao-Jun Liu, Xue-biao Xu, Kuo-Chen Chou:
  Support vector machines for predicting HIV protease cleavage sites in protein. 267-274
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• Andreas Klamt, Frank Eckert, Martin Hornig, Michael E. Beck, Thorsten Bürger:
  Prediction of aqueous solubility of drugs and pesticides with COSMO-RS. 275-281
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• Thomas Strassner, Markus Busold, Wolfgang A. Herrmann:
  MM3 parametrization of four- and five-coordinated rhenium complexes by a genetic algorithm - Which factors influence the optimization performance? 282-290
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• Patrizia Calaminici, Karl Jug, Andreas M. Köster, Cécile Arbez-Gindre, Constantinos G. Screttas:
  Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. 291-297
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• Raiker Witter, Wolfram Prie, Ulrich Sternberg:
  Chemical shift driven geometry optimization. 298-305
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• Reinhart Ahlrichs, Kakha Tsereteli:
  Efficient linear algebra routines for symmetric matrices stored in packed form. 306-309
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• Tsutomu Ikegami, Suehiro Iwata:
  Spectral density calculation by using the Chebyshev expansion. 310-318
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Volume 23, Number 3, February 2002

• Sheldon Dennis, Sandor Vajda:
  Semiglobal simplex optimization and its application to determining the preferred solvation sites of proteins. 319-334
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• Primo Pristovek, Heinz Rüterjans, Roman Jerala:
  Semiautomatic sequence-specific assignment of proteins based on the tertiary structure - The program st2nmr. 335-340
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• Caterina Benzi, Roberto Improta, Giovanni Scalmani, Vincenzo Barone:
  Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution. 341-350
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• Emma Sigfridsson, Ulf Ryde, Bruce L. Bush:
  Restrained point-charge models for disaccharides. 351-364
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• Jacco Van de Streek, Paul Verwer, Piet Bennema, Elias Vlieg:
  On the irrelevance of electrostatics for the crystal structures and polymorphism of long even n-alkanes. 365-370
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• Thomas Krüger, Alexander F. Sax:
  Oligovalent link atoms in embedding calculations. 371-377
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• Kazuhiro Ishida:
  Accompanying coordinate expansion formulas derived with the solid harmonic gradient. 378-393
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• Takao Otsuka, Seiji Koizumi, Kazunaka Endo, Hiroyuki Kawabe, Delano P. Chong:
  Theoretical auger electron spectra of polymers by density functional theory calculations using model dimers. 394-401
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• Shuzo Yoshioki:
  Dynamics of a protein and water molecules surrounding the protein: Hydrogen-bonding between vibrating water molecules and a fluctuating protein. 402-413
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• Zheng-Wang Qu, Hui Zhu, Ze-Sheng Li, Qi-Yuan Zhang:
  Theoretical study on the mechanism of the gas-phase reaction of diborane(3) anion with carbon disulfide. 414-419
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• Alexander A. Auer, Trygve Helgaker, Wim Klopper:
  Basis-set completeness profiles in two dimensions. 420-425
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Volume 23, Number 4, March 2002

• Wensheng Cai, Xueguang Shao:
  A fast annealing evolutionary algorithm for global optimization. 427-435
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• Kangcheng Zheng, Juping Wang, Yong Shen, Wenlie Peng, Fengcun Yun:
  Studies on 4, 7-di-substitution effects of one ligand in [Ru(Phen)3]2 with DFT method. 436-443
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• H. Valdés, J. A. Sordo:
  Ab initio and DFT studies on van der Waals trimers: The OCS·(CO2)2 complexes. 444-455
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• Bouke P. van Eijck:
  Crystal structure predictions using five space groups with two independent molecules. The case of small organic acids. 456-462
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• Shugo Nakamura, Daisuke Kyono, Mitsunori Ikeguchi, Kentaro Shimizu:
  New method for parallel computation of Hessian matrix of conformational energy function in internal coordinates. 463-469
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• Satoshi Ono, Masataka Kuroda, Junichi Higo, Nobuyuki Nakajima, Haruki Nakamura:
  Calibration of force-field dependency in free energy landscapes of peptide conformations by quantum chemical calculations. 470-476
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• Gwon Hee Ko, William H. Fink:
  Rapidly converging lattice sums for nonelectrostatic interactions. 477-483
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• Khuloud Jaqaman, Peter J. Ortoleva:
  New space warping method for the simulation of large-scale macromolecular conformational changes. 484-491
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• Bing Wang, James F. Hinton, Peter Pulay:
  Accurate prediction of proton chemical shifts. II. Peptide analogues. 492-497
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• Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen:
  Improved semiempirical heats of formation through the use of bond and group equivalents. 498-510
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• Hideaki Nakamura:
  Monte Carlo sampling algorithm for searching a scale-transformed energy space of polypeptides. 511-516
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Volume 23, Number 5, April 2002

• Emilio Gallicchio, Linda Yu Zhang, Ronald M. Levy:
  The SGB/NP hydration free energy model based on the surface generalized born solvent reaction field and novel nonpolar hydration free energy estimators. 517-529
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• S. K. Mishra, P. C. Mishra:
  An ab initio theoretical study of electronic structure and properties of 2-deoxyguanosine in gas phase and aqueous media. 530-540
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• Philippe Marsal, Michel Roche:
  Variational treatment of the vibrational Hamiltonian for NH3 and H2NO. 541-547
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• Alessandra Villa, Alan E. Mark:
  Calculation of the free energy of solvation for neutral analogs of amino acid side chains. 548-553
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• J. Muñoz, Xavier Barril, Begoña Hernández, Modesto Orozco, F. Javier Luque:
  Hydrophobic similarity between molecules: A MST-based hydrophobic similarity index. 554-563
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• Wenjian Liu, Robert Franke:
  Comprehensive relativistic ab initio and density functional theory studies on PtH, PtF, PtCl, and Pt(NH3)2Cl2. 564-575
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• Michal Dallos, Hans Lischka, Elizete Ventura Do Monte, Michael Hirsch, Wolfgang Quapp:
  Determination of energy minima and saddle points using multireference configuration interaction methods in combination with reduced gradient following: The S0 surface of H2CO and the T1 and T2 surfaces of acetylene. 576-583
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• Chang Kon Kim, Hongok Won, Hoon Sik Kim, Yong Soo Kang, Hong Guang Li, Chan Kyung Kim:
  Density functional theory studies on the dissociation energies of metallic salts: Relationship between lattice and dissociation energies. 584
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Volume 23, Number 6, April 2002

• Roger A. Klein:
  Ab initio conformational studies on diols and binary diol-water systems using DFT methods. Intramolecular hydrogen bonding and 1: 1 complex formation with water. 585-599
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• Oleg V. Tsodikov, M. Thomas Record Jr., Yuri V. Sergeev:
  Novel computer program for fast exact calculation of accessible and molecular surface areas and average surface curvature. 600-609
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• Nicolas Ferré, Xavier Assfeld, Jean-Louis Rivail:
  Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method. 610-624
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• Jian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, Chia-Chung Sun:
  Theoretical study on the mechanism of the 1CHCl + NO reaction. 625-649
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• Emma Langella, Nadia Rega, Roberto Improta, Orlando Crescenzi, Vincenzo Barone:
  Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model. 650-661
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• Jean-Luc Fattebert, François Gygi:
  Density functional theory for efficient ab initio molecular dynamics simulations in solution. 662-666
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• John E. Carpenter:
  Computation of pressure components due to Class II force fields. 667-672
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• Robert D. Skeel, Ismail Tezcan, David J. Hardy:
  Multiple grid methods for classical molecular dynamics. 673-684
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Volume 23, Number 7, May 2002

• Salvador León, David Zanuy, Carlos Alemán:
  Influence of the presence of small gas molecules in the structure of comblike polyacrylates: A Monte Carlo study. 685-696
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• Peter Comba, Rainer Remenyi:
  A new molecular mechanics force field for the oxidized form of blue copper proteins. 697-705
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• Paulo Fernando Bruno Gonçalves, Hubert Stassen:
  New approach to free energy of solvation applying continuum models to molecular dynamics simulation. 706-714
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• Rajmund Kazmierkiewicz, Adam Liwo, Harold A. Scheraga:
  Energy-based reconstruction of a protein backbone from its -carbon trace by a Monte-Carlo method. 715-723
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• Jérôme Golebiowski, Véronique Lamare, Manuel F. Ruiz-López:
  Rb+/Cs+ selectivity of benzo and tribenzo derivatives of the 21C7 crown ether. A density functional study. 724-731
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• Obis Castaño, Raúl Palmeiro, Luis Manuel Frutos, José Luisandrés:
  Role of bifurcation in the bond shifting of cyclooctatetraene. 732-736
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• Vladislav Vasilyev, Enrico O. Purisima:
  A fast pairwise evaluation of molecular surface area. 737-745
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• Patrick Bultinck, Stijn Augustynen, Hans W. Hilbers, Ed E. Moret, Jan P. Tollenaere:
  Generate: A program for 3-D structure generation and conformational analysis of peptides and peptidomimetics. 746-754
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• John E. Carpenter, Alan Christoffels, Yael Weinbach, Winston A. Hide:
  Assessment of the parallelization approach of d2_cluster for high-performance sequence clustering. 755-757
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Volume 23, Number 8, June 2002

• Lucas Visscher:
  The Dirac equation in quantum chemistry: Strategies to overcome the current computational problems. 759-766
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• Hermann Stoll, Bernhard Metz, Michael Dolg:
  Relativistic energy-consistent pseudopotentials - Recent developments. 767-778
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• Christoph Van Wüllen:
  Spin densities in two-component relativistic density functional calculations: Noncollinear versus collinear approach. 779-785
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• Kenneth G. Dyall:
  A systematic sequence of relativistic approximations. 786-793
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• Martin Kaupp, Roman Reviakine, Olga L. Malkina, Alexei Arbuznikov, Bernd Schimmelpfennig, Vladimir G. Malkin:
  Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators. 794-803
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• J. Autschbach, S. Siekierski, M. Seth, P. Schwerdtfeger, W. H. E. Schwarz:
  Dependence of relativistic effects on electronic configuration in the neutral atoms of d- and f-block elements. 804-813
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• Trond Saue, Trygve Helgaker:
  Four-component relativistic Kohn-Sham theory. 814-823
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• Martin Kleinschmidt, Jörg Tatchen, Christel M. Marian:
  Spin-orbit coupling of DFT/MRCI wavefunctions: Method, test calculations, and application to thiophene. 824-833
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• Maite García-Hernández, Christa Lauterbach, Sven Krüger, Alexei Matveev, Notker Rüsch:
  Comparative study of relativistic density functional methods applied to actinide species AcO22+ and AcF6 for Ac = U, Np. 834-846
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• Takahito Nakajima, Takeshi Yanai, Kimihiko Hirao:
  Relativistic electronic structure theory. 847-860
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Volume 23, Number 9, July 2002

• Richard H. Henchman, James Andrew McCammon:
  Extracting hydration sites around proteins from explicit water simulations. 861-869
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• Andre Elvas Pereira Da Silva, Geraldo Magela e Silva:
  Quantum bits with polyacetylene. 870-873
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• Xiang-Yuan Li, Chun-Xiu Hu:
  Theoretical investigation of electron transfer transition in tetracyanoethylene-contained organic complexes. 874-886
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• Michael Hirsch, Wolfgang Quapp:
  Improved RGF method to find saddle points. 887-894
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• Johannes Neugebauer, Markus Reiher, Carsten Kind, Bernd A. Hess:
  Quantum chemical calculation of vibrational spectra of large molecules - Raman and IR spectra for Buckminsterfullerene. 895-910
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• Effendi Widjaja, Marc Garland:
  Pure component spectral reconstruction from mixture data using SVD, global entropy minimization, and simulated annealing. Numerical investigations of admissible objective functions using a synthetic 7-species data set. 911-919
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• Fan Wang, Lemin Li:
  Analytical energy gradient evaluation in relativistic and nonrelativistic density functional calculations. 920-927
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• Yoshiaki Amatatsu:
  Ab initio study on the electronic structures of styrene in the Franck-Condon region. 928-937
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• Katherine R. Greene, Kyle A. Beran:
  Isomers of C20: An energy profile. 938-942
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Volume 23, Number 10, July 2002

• R. J. Buenker, J. L. Whitten, E. I. Izgorodina, H.-P. Liebermann, D. B. Kokh:
  Use of exchange maximization to generate starting vectors for self-consistent field calculations on metal cluster/adsorbate systems. 943-949
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• Yoshiaki Amatatsu:
  Ab initio study on the photochemical behavior of styrene. 950-956
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• Henryk A. Witek, Yoong-Kee Choe, James P. Finley, Kimihiko Hirao:
  Intruder state avoidance multireference Møller-Plesset perturbation theory. 957-965
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• Mustafa R. Helal, Yaser A. Yousef, Akef T. Afaneh:
  Ab Initio calculations of the stabilization energies of the conformational and the structural isomers of C3H7X where X = F, Cl, and Br. 966-976
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• Kalju Kahn, Thomas C. Bruice:
  Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides. 977-996
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• Hajime Torii:
  Intensity-carrying modes important for vibrational polarizabilities and hyperpolarizabilities of molecules: Derivation from the algebraic properties of formulas and applications. 997-1006
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• André Severo Pereira Gomes, Rogério Custodio:
  Exact Gaussian expansions of Slater-type atomic orbitals. 1007-1012
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• A.-L. Derepas, J.-M. Soudan, Valérie Brenner, Jean-Pierre Dognon, Ph. Millié:
  Can we understand the different coordinations and structures of closed-shell metal cation-water clusters? 1013-1030
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Volume 23, Number 11, August 2002

• Jian-Jun Liu, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, Chia-Chung Sun:
  Theoretical study on the mechanism of the 3CH2 + NO2 reaction. 1031-1044
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• Daniel J. Price, Charles L. Brooks III:
  Modern protein force fields behave comparably in molecular dynamics simulations. 1045-1057
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• Ulf Ryde, Lars Olsen, Kristina Nilsson:
  Quantum chemical geometry optimizations in proteins using crystallographic raw data. 1058-1070
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• T. Ida, M. Mizuno, K. Endo:
  Electronic state of small and large cavities for methane hydrate. 1071-1075
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• Maciej Bobrowski, Adam Liwo, Stanislaw Oldziej, Danuta Jeziorek, Tadeusz Ossowski:
  Ab initio study of the mechanism of singlet-dioxygen addition to hydroxyaromatic compounds: Negative evidence for the involvement of peroxa and endoperoxide intermediates. 1076-1089
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• Buddhadeb Mallik, Artem Masunov, Themis Lazaridis:
  Distance and exposure dependent effective dielectric function. 1090-1099
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• T. W. Whitfield, John E. Straub:
  Gravitational smoothing as a global optimization strategy. 1100-1103
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• A. S. Shalabi:
  FA(I): Au+ and FA(II): Cu+ laser activity and photographic sensitization at the low coordinated surfaces of AgBr ab initio calculations. 1104-1120
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• Ron L. Shepard, Isaiah Shavitt, Hans Lischka:
  Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations. 1121-1125
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Volume 23, Number 12, September 2002

• Fatih Yaar, Handan Arkin, Tarik Çelik, Bernd A. Berg, Hagai Meirovitch:
  Efficiency of the multicanonical simulation method as applied to peptides of increasing size: The heptapeptide deltorphin. 1127-1134
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• Liliana Y. A. Dávila, Marília J. Caldas:
  Applicability of MNDO techniques AM1 and PM3 to ring-structured polymers. 1135-1142
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• Sonja M. Schwarzl, Thomas B. Tschopp, Jeremy C. Smith, Stefan Fischer:
  Can the calculation of ligand binding free energies be improved with continuum solvent electrostatics and an ideal-gas entropy correction?. 1143-1149
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• Jon Baker, Peter Pulay:
  An efficient parallel algorithm for the calculation of canonical MP2 energies. 1150-1156
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• José-Vicente Pitarch Ruiz, José Sánchez-Marín, Daniel Maynau:
  Reducing CAS-SDCI space. Using selected spaces in configuration interaction calculations in an efficient way. 1157-1165
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• Haruyuki Nakano, Ryuma Uchiyama, Kimihiko Hirao:
  Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions. 1166-1175
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• Thomas E. Exner, Matthias Keil, Jürgen Brickmann:
  Pattern recognition strategies for molecular surfaces. I. Pattern generation using fuzzy set theory. 1176-1187
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• Thomas E. Exner, Matthias Keil, Jürgen Brickmann:
  Pattern recognition strategies for molecular surfaces. II. Surface complementarity. 1188-1197
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• Frank De Proft, Christian Van Alsenoy, Anik Peeters, Wilfried Langenaeker, Paul Geerlings:
  Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density. 1198-1209
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Volume 23, Number 13, October 2002

• Pekka Mark, Lennart Nilsson:
  Structure and dynamics of liquid water with different long-range interaction truncation and temperature control methods in molecular dynamics simulations. 1211-1219
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• He Jiang, Dominic Appadoo, Evan Robertson, Don McNaughton:
  A comparison of predicted and experimental vibrational spectra in some small fluorocarbons. 1220-1225
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• Kenzi Hori, Nobumitsu Dou, Katsuhiko Okano, Ai Ohgami, Hiroshi Tsukube:
  Stable conformations of 12-crown-O3N and its Li+ complex in aqueous solution. 1226-1235
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• Michelle Kuttel, J. W. Brady, Kevin J. Naidoo:
  Carbohydrate solution simulations: Producing a force field with experimentally consistent primary alcohol rotational frequencies and populations. 1236-1243
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• Ray Luo, Laurent David, Michael K. Gilson:
  Accelerated Poisson-Boltzmann calculations for static and dynamic systems. 1244-1253
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• Vladislav Vasilyev:
  Determination of the effective dielectric constant from the accurate solution of the Poisson equation. 1254-1265
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• Athanassios C. Tsipis, Constantinos A. Tsipis:
  Mechanistic aspects of the dehydration and dehydrohalogenation of halo-hydroxyformaldoxime conformers. A quantum chemical model study. 1266-1280
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• Jens Antony, Nohad Gresh, Lars Olsen, Lars Hemmingsen, Christopher J. Schofield, Rogert Bauer:
  Binding of D- and L-captopril inhibitors to metallo--lactamase studied by polarizable molecular mechanics and quantum mechanics. 1281-1296
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Volume 23, Number 14, November 2002

• Alexey Onufriev, David A. Case, Donald Bashford:
  Effective Born radii in the generalized Born approximation: The importance of being perfect. 1297-1304
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• Pere Constans:
  Linear scaling approaches to quantum macromolecular similarity: Evaluating the similarity function. 1305-1313
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• Stephen J. Titmuss, Peter L. Cummins, Alistair P. Rendell, Andrey A. Bliznyuk, Jill E. Gready:
  Comparison of linear-scaling semiempirical methods and combined quantum mechanical/molecular mechanical methods for enzymic reactions. II. An energy decomposition analysis. 1314-1322
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• Junichi Higo, Masayoshi Nakasako:
  Hydration structure of human lysozyme investigated by molecular dynamics simulation and cryogenic X-ray crystal structure analyses: On the correlation between crystal water sites, solvent density, and solvent dipole. 1323-1336
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• Hajime Takashima, So Yamada, Shigeru Obara, Kunihiro Kitamura, Shinjiro Inabata, Nobuaki Miyakawa, Kazutoshi Tanabe, Umpei Nagashima:
  A novel parallel algorithm for large-scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithm. 1337-1346
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• Xavier Fradera, Miquel Solà:
  Electron localization and delocalization in open-shell molecules. 1347-1356
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• Qingzhang Lu, Guoli Shen, Ruqin Yu:
  Genetic training of network using chaos concept: Application to QSAR studies of vibration modes of tetrahedral halides. 1357-1365
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• Yang Wu, Yi-Hong Ding, Jing-Fa Xiao, Ze-Sheng Li, Xu-Ri Huang, Chia-Chung Sun:
  Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeDn(CH3)4-n (n = 1-4). 1366-1374
  Electronic Edition (link) BibTeX
• Konstantin P. Novoselov, Denis B. Shirabaikin, Stanislav Ya. Umanskii, Alexander S. Vladimirov, Airat Kh. Minushev, Anatoli A. Korkin:
  CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis. 1375-1389
  Electronic Edition (link) BibTeX

Volume 23, Number 15, November 2002

• Meng-Sheng Liao, Steve Scheiner:
  Comparative study of metal-porphyrins, -porphyrazines, and -phthalocyanines. 1391-1403
  Electronic Edition (link) BibTeX
• Li Xie, Haiyan Liu:
  The treatment of solvation by a generalized Born model and a self-consistent charge-density functional theory-based tight-binding method. 1404-1415
  Electronic Edition (link) BibTeX
• D. Kony, Wolfgang Damm, S. Stoll, Wilfred F. van Gunsteren:
  An improved OPLS-AA force field for carbohydrates. 1416-1429
  Electronic Edition (link) BibTeX
• Denis Jacquemin, Benoît Champagne, Jean-Marie André, Erik Deumens, Yngve Öhrn:
  Integral algorithm and density matrix integration scheme for ab initio band structure calculations on polymeric systems. 1430-1444
  Electronic Edition (link) BibTeX
• Masahiro Kinoshita, Yoshiki Sugai:
  Methodology of predicting approximate shapes and size distribution of micelles: Illustration for simple models. 1445-1455
  Electronic Edition (link) BibTeX
• Jing-Fa Xiao, Ze-Sheng Li, Jing-Yao Liu, Li Sheng, Chia-Chung Sun:
  DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH4-nFn (n = 1-3). 1456-1465
  Electronic Edition (link) BibTeX
• Akihiro Morita:
  Water polarizability in condensed phase: Ab initio evaluation by cluster approach. 1466-1471
  Electronic Edition (link) BibTeX
• Shingo Urata, Seiji Tsuzuki, Masuhiro Mikami, Akira Takada, Tadafumi Uchimaru, Akira Sekiya:
  Analysis of the intermolecular interaction between CH3OCH3, CF3OCH3, CF3OCF3, and CH4: High level ab initio calculations. 1472-1479
  Electronic Edition (link) BibTeX
• Grant D. Smith, Oleg Borodin, Dmitry Bedrov:
  A revised quantum chemistry-based potential for poly(ethylene oxide) and its oligomers in aqueous solution. 1480-1488
  Electronic Edition (link) BibTeX
• Friedrich Biegler-König, Jens Schönbohm:
  Update of the AIM2000-Program for atoms in molecules. 1489-1494
  Electronic Edition (link) BibTeX
• Olivier Quinet, Benoît Champagne, Bernard Kirtman:
  Analytical TDHF second derivatives of dynamic electronic polarizability with respect to nuclear coordinates. Application to the dynamic ZPVA correction. 1495-1496
  Electronic Edition (link) BibTeX

Volume 23, Number 16, December 2002

• Pengyu Ren, Jay W. Ponder:
  Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations. 1497-1506
  Electronic Edition (link) BibTeX
• Jan Sefcik, Ersan Demiralp, Tahir Çagin, William A. Goddard III:
  Dynamic Charge Equilibration-Morse stretch force field: Application to energetics of pure silica zeolites. 1507-1514
  Electronic Edition (link) BibTeX
• George A. Kaminski, Harry A. Stern, Bruce J. Berne, Richard A. Friesner, Yixiang X. Cao, Robert B. Murphy, Ruhong Zhou, Thomas A. Halgren:
  Development of a polarizable force field for proteins via ab initio quantum chemistry: First generation model and gas phase tests. 1515-1531
  Electronic Edition (link) BibTeX
• Alain Chaumont, Georges Wipff:
  Macrotricyclic quaternary tetraammonium receptors: Halide anion recognition and interfacial activity at an aqueous interface. A molecular dynamics investigation. 1532-1543
  Electronic Edition (link) BibTeX
• E. Keith Davies, Meir Glick, Karl N. Harrison, W. Graham Richards:
  Pattern recognition and massively distributed computing. 1544-1550
  Electronic Edition (link) BibTeX
• Jin-Qiu Lin, Shi-Wei Luo, Yun-Dong Wu:
  Theoretical study of sheets formed by -peptides. 1551-1558
  Electronic Edition (link) BibTeX
• Irina Massova, Peter A. Kollman:
  pKa, MM, and QM studies of mechanisms of -lactamases and penicillin-binding proteins: Acylation step. 1559-1576
  Electronic Edition (link) BibTeX
• Philippe Barthe, Christian Roumestand, Hélène Déméné, Laurent Chiche:
  Helix motion in protein C12A-p8MTCP1: Comparison of molecular dynamics simulations and multifield NMR relaxation data. 1577-1586
  Electronic Edition (link) BibTeX
• Dimas Suárez, Natalia Díaz, Kenneth M. Merz Jr.:
  Molecular dynamics simulations of the dinuclear zinc--lactamase from Bacteroides fragilis complexed with imipenem. 1587-1600
  Electronic Edition (link) BibTeX
• Matthew P. Repasky, Jayaraman Chandrasekhar, William L. Jorgensen:
  PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods. 1601-1622
  Electronic Edition (link) BibTeX
• Araz Jakalian, David B. Jack, Christopher I. Bayly:
  Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. 1623-1641
  Electronic Edition (link) BibTeX
• Qian-Shu Li, Rui-Hua Lü, Yaoming Xie, Henry F. Schaefer III:
  Molecules for materials: Germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn- (n = 0-6). 1642-1655
  Electronic Edition (link) BibTeX
• Visvaldas Kairys, Michael K. Gilson:
  Enhanced docking with the mining minima optimizer: Acceleration and side-chain flexibility. 1656-1670
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