Computers & Chemistry, Volume 18

Volume 18, Number 1, March 1994

• Adam Voelkel:
  Structural Descriptors in Organic Chemistry - New Topological Parameter Based on Electrotopological State of Graph Vertices. 1-4
  
• Ludovic Mouron, Stephane Grandjean, Jean-Jacques Legendre, Gérard Picard:
  A New Method for the Structural Modelling of Disordered Compounds - application to Molten NaCl. 5-11
  
• F. T. Chau, Kin Y. Tam:
  Application of the Fast Fourier Transform Method for Compression of Spectral Data Obtained From a Photodiode Array Spectrophotometer. 13-20
  
• Jaroslava Hlavácová, Peter Sevcík:
  Numerical Study of Concentration Fluctuations and Stirring Effects in a Batch Reactor. 21-25
  
• Alfonso Niño, Camelia Muñoz-Caro:
  Computation of Kinetic Constants for Large Range Internal Motions in Molecules. 27-32
  
• Hui-Hsien Chou, James A. Reggia, Rafael Navarro-Gonzalez, Jayoung Wu:
  An Extended Cellular Space Method for Simulating Autocatalytic Oligonucleotides. 33-43
  
• Tamás Turányi:
  Parameterization of Reaction Mechanisms Using Orthonormal Polynomials. 45-54
  
• Carlos Vega, Santiago Lago:
  A Fast Algorithm to Evaluate the Shortest Distance Between Rods. 55-59
  
• S. Bhattacharjee, Purnendu K. Dasgupta:
  Molecular Property Correlation in Alkanes with Geometric Volume. 61-71
  
• Bjørg N. Cyvin, Jon Brunvoll, Sven J. Cyvin:
  Isomers of Polycyclic Conjugated Hydrocarbons with Arbitrary Ring Sizes - Part II. 73-79
  
• B. G. Derendyaev, Konstantin S. Lebedev, S. A. Nekhoroshev, S. P. Kirshansky:
  Computer-aided Determination of Microfragmentary Composition of Organic Molecule by Mass-, and ¹H- and ¹³C-NMR Spectra. 81-88
  

Volume 18, Number 2, June 1994

• Paul C. Yates, Anna K. Marsden:
  A Modified MM2 Program for Molecular Mechanics Calculations on Coordination Compounds. 89-94
  
• Zhong Heng Yu:
  Quantitative Perturbational Molecular Orbital Analysis of the Conformational Preference of Aniline Molecule and Its Intramolecular Force. 95-102
  
• Li-Xian Sun, Yu-Long Xie, Xin-Hua Song, Ji-Hong Wang, Ru-Qin Yu:
  Cluster Analysis by Simulated Annealing. 103-108
  
• Shinsaku Fujita:
  Typesetting Structural Formulae with the Text Formatter TeX/LaTeX. 109-116
  
• Ramon Carbó, Emili Besalú:
  Definition, Mathematical Examples and Quantum Chemical Applications of Nested Summation Symbols and Logical Kronecker Deltas. 117-126
  
• Carlos B. Lucasius, Gerrit Kateman:
  Gates Towards Evolutionary Large-scale Optimization: A Software-oriented Approach to Genetic Algorithms - I. General Perspective. 127-136
  
• Carlos B. Lucasius, Gerrit Kateman:
  Gates Towards Evolutionary Large-scale Optimization: A Software-oriented Approach to Genetic Algorithms - II. Toolbox Description. 137-156
  
• J. R. M. Smits, Willem J. Melssen, G. J. Daalmans, Gerrit Kateman:
  Using Molecular Representations in Combination with Neural Networks. a Case Study: Prediction of the HPLC Retention Index. 157-172
  
• Ovanes G. Mekenyan, Stoyan Karabunarliev, Julian M. Ivanov, Dimitar N. Dimitrov:
  A New Development of the Oasis Computer System for Modeling Molecular Properties. 173-187
  
• Stoyan Karabunarliev, Julian M. Ivanov, Ovanes G. Mekenyan:
  Coding of Chemical Structures Based on a Line Notation. 189-193
  
• João B. Marques Novo, Francisco B. T. Pessine:
  A Computer Program for the Simulation of Boxcar Integrator, Averager System in Luminescence Decay Kinetic Experiments. 195-197
  
• Yong L. Xiao, Donald E. Williams:
  Game: Genetic Algorithm for Minimization of Energy, an Interactive Program for Three-dimensional Intermolecular Interactions. 199-201
  

Volume 18, Number 3, September 1994

• James W. Fickett:
  Inferring Genes From Open Reading Frames. 203-205
  
• David S. Greenberg, Sorin Istrail:
  The Chimeric Mapping Problem: Algorithmic Strategies and Performance Evaluation on Synthetic Genomic Data. 207-220
  
• Pavel A. Pevzner:
  Rearrangements of DNA Sequences and SBH. 221-223
  
• Patrick Argos, Ruben Abagyan:
  The Protein Folding Problem: Finding a Few Minimums in a Near Infinite Space. 225-231
  
• Jaap Heringa:
  The Evolution and Recognition of Protein Sequence Repeats. 233-243
  
• Kerr Hatrick, William R. Taylor:
  Sequence Conservation and Correlation Measures in Protein Structure Prediction. 245-249
  
• Volker Brendel, Samuel Karlin:
  Applications of Statistical Criteria in Protein Sequence Analysis: Case Study of Yeast RNA Polymerase II Subunits. 251-253
  
• Chip Lawrence:
  Toward the Unification of Sequence and Structural Data for Identification of Structural and Functional Constraints. 255-258
  
• Mark Borodovsky, Anatoly Peresetsky:
  Deriving Non-homogeneous DNA Markov Chain Models by Cluster Analysis Algorithm Minimizing Multiple Alignment Entropy. 259-267
  
• John C. Wootton:
  Non-globular Domains in Protein Sequences: Automated Segmentation Using Complexity Measures. 269-285
  
• Jean-Michel Claverie:
  Some Useful Statistical Properties of Position-weight Matrices. 287-294
  
• Peter Schuster, Peter F. Stadler:
  Landscapes: Complex Optimization Problems and Biopolymer Structures. 295-324
  
• Richard Gordon:
  Evolution Escapes Rugged Fitness Landscapes by Gene Or Genome Doubling: the Blessing of Higher Dimensionality. 325-331
  
• Natalie K. Björklund, Richard Gordon:
  Surface Contraction and Expansion Waves Correlated with Differentiation in Axolotl Embryos - I. Prolegomenon and Differentiation During Invagination Through the Blastopore, As Shown by the Fate Map. 333-345
  
• Robert Rosen:
  What Is Biology?. 347-352
  
• Richard Wesley Hamming:
  Science Is in the Eye of the Beholder. 353-357
  
• Andrzej K. Konopka:
  Computational Experiments in Molecular Biology: Searching for the 'Big Picture'.
  

Volume 18, Number 4, December 1994

• F. T. Chau, B. Cheung, Kin Y. Tam, L. K. Li:
  Application of a Bi-directional Associative Memory (BAM) Network in Computer Assisted Learning in Chemistry. 359-362
  
• Zhong Heng Yu:
  Quantitative Perturbational Molecular Orbital Analysis of the Conformational Preference of the Aniline Molecule and Its Intramolecular Force (II). 363-369
  
• Karl Nedwed, Karl Gatterer, Harald Paulson Fritzer:
  SYMAPPS 1.0: A Software Packet for Group Theoretical Applications to Molecular Symmetry. 371-376
  
• Luis Fernández Pacios:
  ARVOMOL/CONTOUR: Molecular Surface Areas and Volumes on Personal Computers. 377-385
  
• Roman Wojsz, Ryszard Mikulski:
  A Microcomputer Program for the Determination of the Structural Parameters of Microporous Solids. 387-390
  
• Xin-Hua Song, Min Xiao, Ru-Qin Yu:
  Artificial Neural Networks Applied to Classification of Mutagenic Activity of Nitro-substituted Polycyclic Aromatic Hydrocarbons. 391-396
  
• Søren Balling Engelsen, Jesper Fabricius, Kjeld Rasmussen:
  Interactive Graphical Optimization of Potential Energy Function Parameters in the Consistent Force Field. 397-403
  
• Enrico Cavalli, Roberto Cammi:
  SYMMETRY: A Computer Program for the Analysis of the Distortions of the MX₆(O_h) and MX_a(T_d) Complexes in Crystalline Environments. 405-411
  
• Camelia Muñoz-Caro, Alfonso Niño:
  Vibrational Energy Levels and Vibronic Structure of Electronic Spectra in Molecules with Large Amplitude Motions. 413-417
  
• S. Bhattacharjee:
  Haloethanes, Geometric Volume and Atomic Contribution Method. 419-429
  
• Ante Graovac:
  The Eighth Dubrovnik MATH/CHEM/COMP International Course and Conference and the First Croatian Meeting on Fullerenes. 431
  
• Øyvind Edvardsen:
  CLIFF: A Command-line File Specification Front-end to Unix Programs. Application to AMBER 4. 433-434
  
• Nenad Trinajstic:
  Chemical Nomenclatures and the Computer. 435-436
  
• Barry K. Lavine:
  Chemometrics for Analytical Chemistry, Vol I: PC-Aided Statistical Data Analysis. 437
  
• John De Catrel:
  Practical Computer Vision in C. 437-438