Journal: Computers & Chemistry

Volume 20, Issue 4

389 -- 395Hanno Essén, Mats Svensson. Calculation of Coordinates From Molecular Geometric Parameters and the Concept of a Geometric Calculator
397 -- 401Tom E. Simos, G. Tougelidis. A Numerov-type Method for Computing Eigenvalues and Resonances of the Radial Schrödinger Equation
403 -- 418Leslaw K. Bieniasz. A Reaction Compiler for Electrochemical Kinetics
419 -- 425Wendell Forst. Approximation for Sums and Densities of State of Vibrations Coupled with Symmetric Top K-rotor
427 -- 430Roman Wojsz, Artur P. Terzyk. Fractal Dimension of Microporous Carbon on the Basis of First Solution of a Laplace Transform Using an Incomplete Gamma Function
431 -- 438Willem J. Melssen, Eduard P. P. A. Derks, Mischa L. M. Beckers, Lutgarde M. C. Buydens. Parallel Processing of Chemical Information in a Local Area Network - I. Hydra: Concept, Configuration, and Implementation of Parallel Applications
439 -- 448Willem J. Melssen, Eduard P. P. A. Derks, Mischa L. M. Beckers, Lutgarde M. C. Buydens. Parallel Processing of Chemical Information in a Local Area Network - II. a Parallel Cross-validation Procedure for Artificial Neural Networks
449 -- 457Willem J. Melssen, Eduard P. P. A. Derks, Mischa L. M. Beckers, Lutgarde M. C. Buydens. Parallel Processing of Chemical Information in a Local Area Network - III. Using Genetic Algorithms for Conformational Analysis of Biomacromolecules
459 -- 467Frederick H. Hausheer, Noel D. Jones, Peddaiahgari Seetharamulu, U. C. Singh, Jack B. Deeter, Larry W. Hertel, Julian S. Kroin. Ab Initio Quantum Mechanical and X-ray Crystallographic Studies of Gemcitabine and 2 -deoxy Cytosine
469 -- 477Carolina Cruz-Neira, Randolph Langley, Paul A. Bash. Vibe: A Virtual Biomolecular Environment for Interactive Molecular Modeling
479 -- 482Peter Senn. Shaded Space-filling Stereoscopic Representations of Molecules As Dotted Surfaces
483 -- 484Øyvind Edvardsen. A World-wide Web Service for Calculating Approximate Amber C-C and C-N Bond Stretching and Torsional Parameters
485 -- 487Maria Rosario Soriano, Jorge A. O. Bruno, Alicia Batana. Gammel: A Program for the Calculation of the Pressure Dependence of the Elastic Constants of Ionic Crystals

Volume 20, Issue 3

285 -- 313Rafael Cela, E. Leira, O. Cabaleiro, Marta Lores. PREOPT-W: Off-line Optimization of Binary Gradient Separations in HPLC By Simulation - III. Phase 2and the Objective Functions
315 -- 330Rafael Cela, E. Leira, O. Cabaleiro, Marta Lores. PREOPT-W: Off-line Optimization of Binary Gradient Separations in HPLC By Simulation - IV. Phase 3
331 -- 337Sabtcho D. Dimitrov, Dimitar I. Kamenski. Parameter Estimation in Complicated Rational Functions
339 -- 345Jon A. Christopher, Rosemarie Swanson, Thomas O. Baldwin. Algorithms for Finding the Axis of a Helix: Fast Rotational and Parametric Least-squares Methods
347 -- 352Guntram J. R. Haas, Kurt Kalcher. Fast Recording Software with Automatic Mass Calibration for the Laser-microprobe-mass-analyzer LAMMA-500
353 -- 358G. V. R. Chandramouli, C. Balagopalakrishna, M. V. Rajasekharan, Periyakarupan T. Manoharan. Fitting of Magnetic Susceptibility Data as a Function of Temperature of Various Spin Systems - a FORTRAN Program
359 -- 380Nigel P. Brown, Christine A. Orengo, William R. Taylor. A Protein Structure Comparison Methodology
381 -- 384David N. J. White. A Hardware and Software Environment for Parallel Processing with PCs

Volume 20, Issue 2

145 -- 157William G. Bardsley, R. M. W. Wood, Elena M. Melikhova. Optimal Design: A Computer Program to Study the Best Possible Spacing of Design Points for Model Discrimination
159 -- 165Tetsuo Morikawa. Enumeration of Kekulé Structures in Polyradical Polyhexes
175 -- 191Rafael Cela, Marta Lores. PREOPT-W: A Simulation Program for Off-line Optimization of Binary Gradient Separations in HPLC-I. Fundamentals and Overview
193 -- 202Rafael Cela, Marta Lores. PREOPT-W: A Simulation Program for Off-line Optimization of Binary Gradient Separations in HPLC-II. Data Management and Miscellaneous Aspects of Use
203 -- 207Roman Wojsz. Microcomputer Program for the Determination of Curves Characterizing the Texture of Microporous Adsorbents
219 -- 225Jean-Claude Lartigue, Michel Pétraud, Mouna Harket, Bernard De Jeso, Max Ratier. A Fast Algorithm for Computer Simulations in Inept Experiments
227 -- 233Ludovic Mouron, Gilles Roullet, Jean-Jacques Legendre, Gérard Picard. Geometrical Analysis of the Voids in Structural Models of Molten Salts
235 -- 259Scott Elliott, Shen Mei, C. Y. J. Kao, Richard P. Turco, Mark Z. Jacobson. A Streamlined Family Photochemistry Module Reproduces Major Nonlinearities in the Global Tropospheric Ozone System
261 -- 265Hans P. Dettmar, Garth S. Barbour, Kim T. Blackwell, Thomas P. Vogl, Daniel L. Alkon, Fred S. Fry Jr., Joseph E. Totah, T. L. Chambers. Orange Juice Classification with a Biologically Based Neural Network
267 -- 270Sachiko Okada, Kenji Okada. X-ray Crystallographic Computer System DS*SYSTEM2for Some Organic Compounds
271 -- 273Xiaodong Zhang, Hongbin Hu, Nian Huai, Lianfang Shen, Chaohui Ye. WHNMR - A Universal NMR Application Package
279 -- 281Andrzej Galat. A Large-scale Processing of Kinetic Data Files with Derivation of the Inhibitory Constant Ki: An Application to Proline Isomerases

Volume 20, Issue 1

3 -- 23Philipp Bucher, Kevin Karplus, Nicolas Moeri, Kay Hofmann. A Flexible Motif Search Technique Based on Generalized Profiles
25 -- 33Michael Gribskov, Nina L. Robinson. Use of Receiver Operating Characteristic (ROC) Analysis to Evaluate Sequence Matching
35 -- 38Colin Martindale, Andrzej K. Konopka. Oligonucleotide Frequencies in DNA Follow a Yule Distribution
41 -- 48George I. Bell. Evolution of Simple Sequence Repeats
49 -- 59Claudia Kappen. Theoretical Approaches to the Analysis of Homeobox Gene Evolution
61 -- 65Christopher Wills. Improving the Analysis of Phylogenetic Data
69 -- 83Christian V. Forst. Chaotic Interactions of Self-replicating RNA
85 -- 94Christian Reidys, Peter F. Stadler. Bio-molecular Shapes and Algebraic Structures
95 -- 100Robert Rosen. Biology and the Measurement Problem
103 -- 118James W. Fickett. The Gene Identification Problem: An Overview for Developers
119 -- 121Jerzy Jurka, Paul Klonowski, Vadim Dagman, Paul Pelton. Censor - a Program for Identification and Elimination of Repetitive Elements From DNA Sequences
123 -- 133Jürgen Kleffe, Klaus Hermann, Mark Borodovsky. Statistical Analysis of Genemark Performance by Cross-validation
135 -- 140Sherri Matis, Ying Xu, Manesh J. Shah, Xiaojun Guan, J. Ralph Einstein, Richard J. Mural, Edward C. Uberbacher. Detection of RNA Polymerase II Promoters and Polyadenylation Sites in Human DNA Sequence
141 -- 144Graziano Pesole, Giorgio Grillo, Sabino Liuni. Databases of MRNA Untranslated Regions for Metazoa