Volume 13,
Number 1,
January 1999
- Gerhard Klebe, Ute Abraham:
Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries.
1-10
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- P.-L. Chau, Daan M. F. van Aalten, Robert P. Bywater, John B. C. Findlay:
Functional concerted motions in the bovine serum retinol-binding protein.
11-20
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- Rajmund Kazmierkiewicz, Cezary Czaplewski, B. Lammek, Jerzy Ciarkowski:
Essential dynamics/factor analysis for the interpretation of molecular dynamics trajectories.
21-33
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- Gerhard Klebe, Thomas Mietzner, Frank Weber:
Methodological developments and strategies for a fast flexible superposition of drug-size molecules.
35-49
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- Hans-Joachim Böhm, David W. Banner, Lutz Weber:
Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors.
51-56
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- Enrique Gálvez-ruano, Isabel Iriepa-Canalda, Antonio Morreale, Kenny B. Lipkowitz:
A computational model of the nicotinic acetylcholine binding site.
57-68
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- Renate Griffith, John B. Bremner:
Modelling of adrenoceptor ligand targets based on novel medium- or macro-sized fused nitrogen heterocyclic systems.
69-78
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- Jordi Mestres, Douglas C. Rohrer, Gerald M. Maggiora:
A molecular-field-based similarity study of non-nucleoside HIV-1 reverse transcriptase inhibitors.
79-93
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Volume 13,
Number 2,
March 1999
- Jeremy R. H. Tame:
Scoring functions: A view from the bench.
99-108
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- Margaret A. McCarrick, Peter A. Kollman:
Predicting relative binding affinities of non-peptide HIV protease inhibitors with free energy perturbation calculations.
109-121
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- Nohad Gresh, Martine Perrée-fauvet:
Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation.
123-137
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- F. Javier Luque, Xavier Barril, Modesto Orozco:
Fractional description of free energies of solvation.
139-152
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- Christopher D. J. Boden, Gerald Pattenden:
Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field.
153-166
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- Ronald 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.
167-183
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- Laurence Dinan, Robert E. Hormann, Ted Fujimoto:
An extensive ecdysteroid CoMFA.
185-207
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Volume 13,
Number 3,
May 1999
- André Chollet, Gerardo Turcatti:
Biophysical approaches to G protein-coupled receptors: Structure, function and dynamics.
209-219
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- Roberta Bursi, Peter D. J. Grootenhuis:
Comparative molecular field analysis and energy interaction studies of thrombin-inhibitor complexes.
221-232
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- Andreas 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.
233-242
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- Sung-Sau So, Martin Karplus:
A comparative study of ligand-receptor complex binding affinity prediction methods based on glycogen phosphorylase inhibitors.
243-258
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- Robert Ponec, Lluís Amat, Ramon Carbó-Dorca:
Molecular basis of quantitative structure-properties relationships (QSPR): A quantum similarity approach.
259-270
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- David B. Turner, Peter Willett, 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.
271-296
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- R. 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.
297-313
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- Gustavo A. Arteca, Naomi D. Grant:
Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations.
315-324
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Volume 13,
Number 4,
July 1999
- Andrei L. Lomize, Irina D. Pogozheva, Henry I. Mosberg:
Structural organization of G-protein-coupled receptors.
325-353
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- Philippe 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.
355-371
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- Bernd Mayer, Christian Th. Klein, I. N. Topchieva, Gottfried Köhler:
Selective assembly of cyclodextrins on poly(ethylene oxide)-poly(propylene oxide) block copolymers.
373-383
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- Alessia Bacchi, Giancarlo Pelizzi:
Conformational variety for the ansa chain of rifamycins: Comparison of observed crystal structures and molecular dynamics simulations.
385-396
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- Marta Filizola, Maria Cartenì-Farina, Juan J. Perez:
Molecular modeling study of the differential ligand-receptor interaction at the µ, delta and kappa opioid receptors.
397-407
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- Jürgen Bajorath:
Analysis of Fas-ligand interactions using a molecular model of the receptor-ligand interface.
409-418
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- Isaac 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.
419-434
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Volume 13,
Number 5,
September 1999
Volume 13,
Number 6,
November 1999
- Christopher 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.
547-562
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- Supa Hannongbua, Pornpan Pungpo, Jumras Limtrakul, Peter Wolschann:
Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors.
563-577
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- Mark 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.
579-588
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- Hülya Yekeler, Alaattin Guven, Refik Ozkan:
Hydrogen bonding and dimeric self-association of 2-pyrrolidinone: An ab initio study.
589-596
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- David Robert, Xavier Gironés, Ramon Carbó-Dorca:
Facet diagrams for quantum similarity data.
597-610
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- Raimundo 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.
611-623
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- Fabien 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.
625-643
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Copyright © Sun May 17 00:07:03 2009
by Michael Ley (ley@uni-trier.de)
