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ORCIDComputers & 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 J. 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 - Krzysztof Tomasz 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, Avrilia 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, Beata 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
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