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    Journal: Journal of Computer-Aided Molecular Design

    Volume 13, Issue 6

    547 -- 562Christopher W. Murray, Carol A. Baxter, A. David Frenkel. The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
    563 -- 577Supa Hannongbua, Pornpan Pungpo, Jumras Limtrakul, Peter Wolschann. Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors
    579 -- 588Mark C. Allen, Xiao Ling Fan Cockcroft, Markus G. Gruetter, John P. Priestle. A model for the binding of low molecular weight inhibitors to the active site of thrombin
    589 -- 596Hülya Yekeler, Alaattin Guven, Refik Ozkan. Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study
    597 -- 610David Robert, Xavier Gironés, Ramon Carbó-Dorca. Facet diagrams for quantum similarity data
    611 -- 623Raimundo Gargallo, Christoph A. Sotriffer, Klaus R. Liedl, Bernd M. Rode. Application of multivariate data analysis methods to Comparative Molecular Field Analysis (CoMFA) data: Proton affinities and pKa prediction for nucleic acids components
    625 -- 643Fabien Campagne, R. Jestin, J. L. Reversat, J.-M. Bernassau, B. Maigret. Visualisation and integration of G protein-coupled receptor related information help the modelling: Description and applications of the Viseur program

    Volume 13, Issue 5

    435 -- 451Ming Liu, Shaomeng Wang. MCDOCK: A Monte Carlo simulation approach to the molecular docking problem
    453 -- 467Peter A. Hunt. QSAR using 2D descriptors and TRIPOS SIMCA
    469 -- 483S. L. Garland, Philip M. Dean. Design criteria for molecular mimics of fragments of the beta-turn. 1. C-alpha atom analysis
    485 -- 498S. L. Garland, Philip M. Dean. Design criteria for molecular mimics of fragments of the beta-turn. 2. C-alpha-C-beta bond vector analysis
    499 -- 512Kazuhiko Iwase, Shuichi Hirono. Estimation of active conformations of drugs by a new molecular superposing procedure
    513 -- 532Shingo Makino, Todd J. A. Ewing, Irwin D. Kuntz. DREAM++: Flexible docking program for virtual combinatorial libraries
    533 -- 545Steven L. Dixon, Hugo O. Villar. Investigation of classification methods for the prediction of activity in diverse chemical libraries

    Volume 13, Issue 4

    325 -- 353Andrei L. Lomize, Irina D. Pogozheva, Henry I. Mosberg. Structural organization of G-protein-coupled receptors
    355 -- 371Philippe Bernard, Dmitri B. Kireev, Jacques R. Chrétien, Pierre-Louis Fortier, Lucien Coppet. Automated docking of 82 N-benzylpiperidine derivatives to mouse acetylcholinesterase and comparative molecular field analysis with natural alignment
    373 -- 383Bernd Mayer, Christian Th. Klein, I. N. Topchieva, Gottfried Köhler. Selective assembly of cyclodextrins on poly(ethylene oxide)-poly(propylene oxide) block copolymers
    397 -- 407Marta Filizola, Maria Cartenì-Farina, Juan J. Perez. Molecular modeling study of the differential ligand-receptor interaction at the µ, delta and kappa opioid receptors
    409 -- 418Jürgen Bajorath. Analysis of Fas-ligand interactions using a molecular model of the receptor-ligand interface
    419 -- 434Isaac B. Bersuker, Süleyman Bahçeci, James E. Boggs, Robert S. Pearlman. An electron-conformational method of identification of pharmacophore and anti-pharmacophore shielding: Application to rice blast activity

    Volume 13, Issue 3

    209 -- 219André Chollet, Gerardo Turcatti. Biophysical approaches to G protein-coupled receptors: Structure, function and dynamics
    221 -- 232Roberta Bursi, Peter D. J. Grootenhuis. Comparative molecular field analysis and energy interaction studies of thrombin-inhibitor complexes
    233 -- 242Andreas Hilgeroth, Romy Fleischer, Michael Wiese, Frank W. Heinemann. Comparison of azacyclic urea A-98881 as HIV-1 protease inhibitor with cage dimeric N-benzyl 4-(4-methoxyphenyl)-1, 4- dihydropyridine as representative of a novel class of HIV-1 protease inhibitors: A molecular modeling study
    243 -- 258Sung-Sau So, Martin Karplus. A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors
    259 -- 270Robert Ponec, Lluís Amat, Ramon Carbó-Dorca. Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach
    271 -- 296David B. Turner, Peter Willett 0002, Allan M. Ferguson, Trevor W. Heritage. Evaluation of a novel molecular vibration-based descriptor (EVA) for QSAR studies: 2. Model validation using a benchmark steroid dataset
    297 -- 313R. Pouplana, C. Pérez, J. Sánchez, Juan J. Lozano, P. Puig-Parellada. The structural and electronical factors that contribute affinity for the time-dependent inhibition of PGHS-1 by indomethacin, diclofenac and fenamates
    315 -- 324Gustavo A. Arteca, Naomi D. Grant. Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations

    Volume 13, Issue 2

    99 -- 108Jeremy R. H. Tame. Scoring functions: A view from the bench
    109 -- 121Margaret A. McCarrick, Peter A. Kollman. Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations
    123 -- 137Nohad Gresh, Martine Perrée-fauvet. Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation
    139 -- 152F. Javier Luque, Xavier Barril, Modesto Orozco. Fractional description of free energies of solvation
    153 -- 166Christopher D. J. Boden, Gerald Pattenden. Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field
    167 -- 183Ronald M. A. Knegtel, Denis M. Bayada, Richard A. Engh, Wolfgang von der Saal, Vincent J. van Geerestein, Peter D. J. Grootenhuis. Comparison of two implementations of the incremental construction algorithm in flexible docking of thrombin inhibitors
    185 -- 207Laurence Dinan, Robert E. Hormann, Ted Fujimoto. An extensive ecdysteroid CoMFA

    Volume 13, Issue 1

    1 -- 10Gerhard Klebe, Ute Abraham. Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries
    11 -- 20P.-L. Chau, Daan M. F. van Aalten, Robert P. Bywater, John B. C. Findlay. Functional concerted motions in the bovine serum retinol-binding protein
    21 -- 33Rajmund Kazmierkiewicz, Cezary Czaplewski, B. Lammek, Jerzy Ciarkowski. Essential dynamics/factor analysis for the interpretation of molecular dynamics trajectories
    35 -- 49Gerhard Klebe, Thomas Mietzner, Frank Weber. Methodological developments and strategies for a fast flexible superposition of drug-size molecules
    51 -- 56Hans-Joachim Böhm, David W. Banner, Lutz Weber. Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors
    57 -- 68Enrique Gálvez-ruano, Isabel Iriepa-Canalda, Antonio Morreale, Kenny B. Lipkowitz. A computational model of the nicotinic acetylcholine binding site
    69 -- 78Renate Griffith, John B. Bremner. Modelling of adrenoceptor ligand targets based on novel medium- or macro-sized fused nitrogen heterocyclic systems
    79 -- 93Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora. A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors
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