Computers & Chemistry, Volume 24

Volume 24, Number 1, 2000

• William R. Taylor, Gisle Sælensminde, Ingvar Eidhammer:
  Multiple Protein Sequence Alignment using Double-dynamic Programming. 3-12
  
• Timothy Cardozo, Serge Batalov, Ruben Abagyan:
  Estimating Local Backbone Structural Deviation in Homology Models. 13-31
  
• W. John Wilbur, Andrew F. Neuwald:
  A Theory of Information with Special Application to Search Problems. 33-42
  
• Lloyd Allison, Linda Stern, Timothy Edgoose, Trevor I. Dix:
  Sequence Complexity for Biological Sequence Analysis. 43-55
  
• Maude Klaerr-Blanchard, Hélène Chiapello, Eivind Coward:
  Detecting Localized Repeats in Genomic Sequences: A New Strategy and Its Application to Bacillus Subtilis and Arabidopsis Thaliana Sequences. 57-70
  
• Honghui Wan, John C. Wootton:
  A Global Compositional Complexity Measure for Biological Sequences: AT-rich and GC-rich Genomes Encode Less Complex Proteins. 71-94
  
• Claudia Kappen:
  The Homeodomain: An Ancient Evolutionary Motif in Animals and Plants. 95-103
  
• Hubert P. Yockey:
  Origin of Life on Earth and Shannon's Theory of Communication. 105-123
  
• Sarah Wheelan, Wojciech Makalowski:
  Genome Research: The Second Decade. a Report on the XI Cold Spring Harbor Laboratory Meeting on Genome Mapping and Sequencing, May 13-17, 1998, Cold Spring Harbor, NY. 125-127
  
• Lloyd Allison:
  Intelligent Systems in Molecular Biology (ISMB98), 27 June - 1 July, 1998, Montreal. 129-132
  
• David D. Pollock, Jaap Heringa:
  RECOMB98. Computational Molecular Biology: Pre- and Post-genomics, March 22-25, 1998, New York. 133-134
  
• Frédérique Lisacek:
  Algorithms on Strings, Trees and Sequences: Dan Gusfield. 135-137
  
• Gregory R. Grant:
  Bioinformatics - The Machine Learning Approach. 139-141
  

Volume 24, Number 2, 2000

• Sachiko Okada, Kenji Okada:
  Detailed Differential Coefficients of Anomalous Dispersion Terms to Derivatives in Least-squares Refinement for X-ray Crystallography. 143-158
  
• Yannis Almirantis:
  Pattern Formation in a Turing's Type Model with Minimal Reactional Complexity. 159-170
  
• Aixia Yan, Guimei Jiao, Zhide Hu, Bo Tao Fan:
  Use of Artificial Neural Networks to Predict the Gas Chromatographic Retention Index Data of Alkylbenzenes on Carbowax-20M. 171-179
  
• Subhash C. Basak, Brian D. Gute, Bono Lucic, Sonja Nikolic, Nenad Trinajstic:
  A Comparative QSAR Study of Benzamidines Complement-inhibitory Activity and Benzene Derivatives Acute Toxicity. 181-191
  
• Ernesto Estrada:
  A Computer-based Approach to Describe the 13C NMR Chemical Shifts of Alkanes by the Generalized Spectral Moments of Iterated Line Graphs. 193-201
  
• Jerzy Szczygiel:
  Diffusion and Kinetics of Reaction Over Bidispersive Reforming Catalyst. 203-227
  
• Sandi Klavzar, Petra Zigert, Ivan Gutman:
  An Algorithm for the Calculation of the Hyper-Wiener Index of Benzenoid Hydrocarbons. 229-233
  
• Joël-Paul Grillasca, Richard Planells, Denis Aubert, François Antonini:
  SPAC: Identification of Polypeptides using Their Amino-acid Composition. 235-238
  
• Andrew C. R. Martin:
  A Practical Introduction to the Simulation of Molecular Systems, Martin J. Field, Cambridge University Press, 1999; ISBN 0-521-58129-X. 325pp.. 239-240
  

Volume 24, Numbers 3-4, 2000

• W. Andrzej Sokalski, Morris Krauss:
  Preface. 241-242
  
• Roman F. Nalewajski:
  Coupling Relations Between Molecular Electronic and Geometrical Degrees of Freedom in Density Functional Theory and Charge Sensitivity Analysis. 243-257
  
• Jacek Korchowiec:
  Recognition of the Electrophilic and Nucleophilic Centers in Molecules Via the Radical Charge Transfer Fukui Function. 259-262
  
• Slawomir Zelek, Jan Wasilewski, Janina R. Heldt:
  Density Functional Study of the S0(1Ag) and T1(a3Au) States of the Glyoxal Molecule. 263-274
  
• Sharon E. Worthington, Morris Krauss:
  Effective Fragment Potentials and the Enzyme Active Site. 275-285
  
• Gábor Náray-Szabó:
  Chemical Fragmentation in Quantum Mechanical Methods. 287-294
  
• Michael S. Lee, Martin Head-Gordon:
  Absolute and Relative Energies From Polarized Atomic Orbital Self-consistent Field Calculations and a Second Order Correction.: Convergence with Size and Composition of the Secondary Basis. 295-301
  
• Agnieszka Abkowicz-Bienko, Malgorzata Biczysko, Zdzislaw Latajka:
  Solvent Effect on Hydrogen Bonded Ammonia-hydrogen Halide Complexes: Continuum Medium Versus Cluster Models. 303-309
  
• Giuliano Alagona, Caterina Ghio, Alessandro Agresti:
  A Theoretical Study on Reaction Pathways to Carbanions. 311-324
  
• Jan Lundell, Mika Pettersson, Markku Räsänen:
  Computer Experiments on Xenon-containing Molecules. 325-330
  
• Roman Osman, Mónika Fuxreiter, Nianlong Luo:
  Specificity of Damage Recognition and Catalysis of DNA Repair. 331-339
  
• Antonino Famulari, Federico Moroni, Maurizio Sironi, Mario Raimondi:
  Interaction of Ia and IIa Group Cations with the Guanine Site in Cytosine-guanine Nucleic Acid Base Pair: An Ab Initio Hartree Fock Study in the Absence of Basis Set Superposition Error. 341-349
  
• Noriyuki Kurita, Kinya Kobayashi:
  Density Functional MO Calculation for Stacked DNA Base-pairs with Backbones. 351-357
  
• Beata W. Domagalska, Kazimiera A. Wilk, Henryk Szymusiak, Ryszard Zielinski:
  New Conjugated Polyenes with 1, 3-dialkyl-2-thiobarbituric Acid Moiety As Materials for Nonlinear Optics: Theoretical Calculations, Synthesis and Spectral Properties. 359-367
  
• Henryk Szymusiak, Ryszard Zielinski, Beata W. Domagalska, Kazimiera A. Wilk:
  Electronic Structure and Nonlinear Optical Properties of Model Push-pull Polyenes with Modified Indanone Groups: A Theoretical Investigation. 369-380
  
• Edyta Wozniak, Stanislaw Oldziej, Jerzy Ciarkowski:
  Molecular Modeling of the Catalytic Domain of Serine/threonine Phosphatase-1with the Zn2+ and Mn2+ Di-nuclear Ion Centers in the Active Site. 381-390
  
• Hua Xu, Jannie S. J. Van Deventer:
  Ab Initio Calculations on the Five-membered Alumino-silicate Framework Rings Model: Implications for Dissolution in Alkaline Solutions. 391-404
  
• Artur Góra, Ewa Broclawik, Mieczyslawa Najbar:
  Quantum Chemical Modeling (DFT) of Active Species on the V-W-O Catalyst Surface in Various Redox Conditions. 405-410
  
• Ewa Broclawik, Tomasz Borowski:
  Characteristics of the Ligand-binding Site Interaction for a Series of Arecoline-derived Muscarinic Agonists: A Quantum Chemical Study. 411-420
  
• Steven Trohalaki, Eric M. Gifford, Ruth Pachter:
  Improved QSARs for Predictive Toxicology of Halogenated Hydrocarbons. 421-427
  
• Marek Skowronek, Irena Roterman, Leszek Konieczny, Barbara Stopa, Janina Rybarska, Barbara Piekarska, Andrzej Górecki, Marek Król:
  The Conformational Characteristics of Congo Red, Evans Blue and Trypan Blue. 429-450
  
• Katarzyna Kulinska, Tadeusz Kulinski, Alexander Lyubartsev, Aatto Laaksonen, Ryszard W. Adamiak:
  Spatial Distribution Functions As a Tool in the Analysis of Ribonucleic Acids Hydration - Molecular Dynamics Studies. 451-457
  
• Michal Zapalowski, Witold M. Bartczak:
  Structural and Dynamical Properties of Concentrated Aqueous NaOH Solutions: A Computer Simulation Study. 459-468
  
• Witold M. Bartczak, Katarzyna Pernal:
  Potential Traps for an Excess Electron in Liquid Water. Geometry, Energy Distributions and Lifetime. 469-482
  
• Bogdan Kuchta, Branka M. Ladanyi:
  Monte Carlo Simulations of I2- (CO2)16and I2- (N2O)16Clusters. Minimum Energy Structures and Solvation Energy. 483-488
  
• Silvia N. Crivelli, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel, Richard Yu, Thomas M. Philip, Teresa Head-Gordon:
  A Global Optimization Strategy for Predicting -helical Protein Tertiary Structure. 489-497
  
• Krzysztof A. Olszewski, Lisa Yan, David Edwards, Tina Yeh:
  From Fold Recognition to Homology Modeling: An Analysis of Protein Modeling Challenges At Different Levels of Prediction Complexity. 499-510
  
• Krzysztof Pawlowski, Leszek Rychlewski, John C. Reed, Adam Godzik:
  From Fold to Function Predictions: An Apoptosis Regulator Protein BID. 511-517
  
• Krzysztof Kurzak:
  LFP: A PC-program for Ligand-field Analysis of 3dn Ions in Oh and Lower Symmetries. 519-526
  
• Krysztof T. Wojciechowski, A. Malecki:
  SYMTERM - Program for Modelling Chemical Processes in Non-isothermal Conditions. 527-532
  
• A. A. C. C. Pais, Jorge Luis G. C. Pereira, José Simões Redinha:
  Nonlinear Regression in Parameter Estimation From Polarographic Signals. 533-539
  

Volume 24, Number 5, 2000

• V. Conraud-Warth, Frédérique Battin-Leclerc, René Fournet, Pierre-Alexandre Glaude, Guy-Marie Côme, Gérard Scacchi:
  Computer Based Generation of Reaction Mechanisms for Gas-phase Oxidation. 541-560
  
• Vesselin Petrov, Liudmil Antonov, Hitoshi Ehara, Nobuyuki Harada:
  Step by Step Filter Based Program for Calculations of Highly Informative Derivative Curves. 561-569
  
• Eduardo A. Castro, Matías Tueros, Andrey A. Toropov:
  Maximum Topological Distances Based Indices As Molecular Descriptors for QSPR: 2 - Application to Aromatic Hydrocarbons. 571-576
  
• George Avdelas, A. Konguetsof, Tom E. Simos:
  A Generalization of Numerov's Method for the Numerical Solution of the Schrödinger Equation in Two Dimensions. 577-584
  
• Andrzej J. Goraczko, Jacek A. Szymura:
  Dehydrogenation Processes and Molecular Clusters in Mass Spectra of Organometallic and Coordination Compounds. 585-594
  
• Jacek M. Jezowski, Hiren K. Shethna, Roman J. Bochenek, Francisco J. L. Castillo:
  On Extensions of Approaches for Heat Recovery Calculations in Integrated Chemical Process Systems. 595-601
  
• Emilia Wolska, C. Richard A. Catlow, Pawel Adam Piszora, Scott M. Woodley:
  Structure Refinement of Quaternary Spinel Oxides - Experiments and Modelling. 603-607
  
• Pawel Adam Piszora, C. Richard A. Catlow, Scott M. Woodley, Emilia Wolska:
  Relationship of Crystal Structure to Interionic Interactions in the Lithium-manganese Spinel Oxides. 609-613
  
• Jaroslaw Polanski, B. Walczak:
  The Comparative Molecular Surface Analysis (COMSA): A Novel Tool for Molecular Design. 615-625
  

Volume 24, Number 6, 2000

• Pu Qian:
  On-line Computer Aided Multi-component Analysis using Organic Elemental Analyzer. 627-633
  
• Sergio Magni, Guido Sello:
  Reaction Centre Accessibility. I. Calculation of Reaction Centre Congestion and Influence of Structure Flexibility. 635-644
  
• Sergio Magni, Guido Sello:
  Reaction Centre Accessibility. II. Role of Reaction Centre Congestion in the Calculation of Reaction Centre Accessibility. 645-657
  
• Jacek Leluk:
  Regularities in Mutational Variability in Selected Protein Families and the Markovian Model of Amino Acid Replacement. 659-672
  
• Dieter Britz, Jörg Strutwolf:
  High-order Spatial Discretisations in Electrochemical Digital Simulation. 1. Combination with the BDF Algorithm. 673-684
  
• Christian Opitz:
  Overlap Integrals with G-orbitals. 685-691
  
• Jacques Gabarro-Arpa, Roger Revilla:
  Clustering of a Molecular Dynamics Trajectory with a Hamming Distance. 693-698
  
• Rupali V. Parbhane, Sanjeev S. Tambe, Bhaskar D. Kulkarni:
  ANN Modeling of DNA Sequences: New Strategies using DNA Shape Code. 699-711