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Publication search results
found 44 matches
- 1999
- 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. J. Comput. Aided Mol. Des. 13(6): 579-588 (1999) - Gustavo A. Arteca, Naomi D. Grant:
Electron-density-dependent fused-sphere surfaces derived from pseudopotential calculations. J. Comput. Aided Mol. Des. 13(3): 315-324 (1999) - Alessia Bacchi
, Giancarlo Pelizzi:
Conformational variety for the ansa chain of rifamycins: Comparison of observed crystal structures and molecular dynamics simulations. J. Comput. Aided Mol. Des. 13(4): 385-396 (1999) - Jürgen Bajorath:
Analysis of Fas-ligand interactions using a molecular model of the receptor-ligand interface. J. Comput. Aided Mol. Des. 13(4): 409-418 (1999) - 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. J. Comput. Aided Mol. Des. 13(4): 355-371 (1999) - 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. J. Comput. Aided Mol. Des. 13(4): 419-434 (1999) - Christopher D. J. Boden, Gerald Pattenden:
Ab initio calculations on peptide-derived oxazoles and thiazoles: Improved molecular mechanics parameters for the AMBER* force field. J. Comput. Aided Mol. Des. 13(2): 153-166 (1999) - Hans-Joachim Böhm, David W. Banner, Lutz Weber:
Combinatorial docking and combinatorial chemistry: Design of potent non-peptide thrombin inhibitors. J. Comput. Aided Mol. Des. 13(1): 51-56 (1999) - Roberta Bursi, Peter D. J. Grootenhuis:
Comparative molecular field analysis and energy interaction studies of thrombin-inhibitor complexes. J. Comput. Aided Mol. Des. 13(3): 221-232 (1999) - Fabien Campagne
, R. Jestin, J. L. Reversat, J.-M. Bernassau, Bernard Maigret:
Visualisation and integration of G protein-coupled receptor related information help the modelling: Description and applications of the Viseur program. J. Comput. Aided Mol. Des. 13(6): 625-643 (1999) - 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. J. Comput. Aided Mol. Des. 13(1): 11-20 (1999) - André Chollet, Gerardo Turcatti:
Biophysical approaches to G protein-coupled receptors: Structure, function and dynamics. J. Comput. Aided Mol. Des. 13(3): 209-219 (1999) - Laurence Dinan, Robert E. Hormann, Ted Fujimoto:
An extensive ecdysteroid CoMFA. J. Comput. Aided Mol. Des. 13(2): 185-207 (1999) - Steven L. Dixon, Hugo O. Villar:
Investigation of classification methods for the prediction of activity in diverse chemical libraries. J. Comput. Aided Mol. Des. 13(5): 533-545 (1999) - Marta Filizola
, Maria Cartenì-Farina, Juan Jesús Pérez
:
Molecular modeling study of the differential ligand-receptor interaction at the µ, delta and kappa opioid receptors. J. Comput. Aided Mol. Des. 13(4): 397-407 (1999) - Enrique Gálvez-ruano, Isabel Iriepa-Canalda
, Antonio Morreale, Kenny B. Lipkowitz:
A computational model of the nicotinic acetylcholine binding site. J. Comput. Aided Mol. Des. 13(1): 57-68 (1999) - 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. J. Comput. Aided Mol. Des. 13(6): 611-623 (1999) - S. L. Garland, Philip M. Dean:
Design criteria for molecular mimics of fragments of the beta-turn. 1. C-alpha atom analysis. J. Comput. Aided Mol. Des. 13(5): 469-483 (1999) - S. L. Garland, Philip M. Dean:
Design criteria for molecular mimics of fragments of the beta-turn. 2. C-alpha-C-beta bond vector analysis. J. Comput. Aided Mol. Des. 13(5): 485-498 (1999) - Nohad Gresh, Martine Perrée-fauvet:
Major versus minor groove DNA binding of a bisarginylporphyrin hybrid molecule: A molecular mechanics investigation. J. Comput. Aided Mol. Des. 13(2): 123-137 (1999) - Renate Griffith, John B. Bremner:
Modelling of adrenoceptor ligand targets based on novel medium- or macro-sized fused nitrogen heterocyclic systems. J. Comput. Aided Mol. Des. 13(1): 69-78 (1999) - 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. J. Comput. Aided Mol. Des. 13(6): 563-577 (1999) - 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. J. Comput. Aided Mol. Des. 13(3): 233-242 (1999) - Peter A. Hunt:
QSAR using 2D descriptors and TRIPOS SIMCA. J. Comput. Aided Mol. Des. 13(5): 453-467 (1999) - Kazuhiko Iwase, Shuichi Hirono:
Estimation of active conformations of drugs by a new molecular superposing procedure. J. Comput. Aided Mol. Des. 13(5): 499-512 (1999) - Rajmund Kazmierkiewicz, Cezary Czaplewski
, B. Lammek, Jerzy Ciarkowski:
Essential dynamics/factor analysis for the interpretation of molecular dynamics trajectories. J. Comput. Aided Mol. Des. 13(1): 21-33 (1999) - Gerhard Klebe, Ute Abraham:
Comparative Molecular Similarity Index Analysis (CoMSIA) to study hydrogen-bonding properties and to score combinatorial libraries. J. Comput. Aided Mol. Des. 13(1): 1-10 (1999) - Gerhard Klebe, Thomas Mietzner, Frank Weber:
Methodological developments and strategies for a fast flexible superposition of drug-size molecules. J. Comput. Aided Mol. Des. 13(1): 35-49 (1999) - 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. J. Comput. Aided Mol. Des. 13(2): 167-183 (1999) - Ming Liu, Shaomeng Wang
:
MCDOCK: A Monte Carlo simulation approach to the molecular docking problem. J. Comput. Aided Mol. Des. 13(5): 435-451 (1999)
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