Volume 10,
Number 1,
February 1996
- Peter D. J. Grootenhuis, Martin Karplus:
Functionality map analysis of the active site cleft of human thrombin.
1-10
- Björn Walse, Magnus Ullner, Christer Lindbladh, Leif Bülow, Torbjörn Drakenberg, Olle Teleman:
Structure of a cyclic peptide with a catalytic triad, determined by computer simulation and NMR spectroscopy.
11-22
- B. G. Rao, E. E. Kim, M. A. Murcko:
Calculation of solvation and binding free energy differences between VX-478 and its analogs by free energy perturbation and AMSOL methods.
23-30
- Bernard Pirard, François Durant:
Molecular modelling and conformational analysis of a GABAB antagonist.
31-40
- Matthias Rarey, Stephan Wefing, Thomas Lengauer:
Placement of medium-sized molecular fragments into active sites of proteins.
41-54
- Laurence Leherte, Thibaud Latour, Daniel P. Vercauteren:
Similarity and complementarity of molecular shapes: Applicability of a topological analysis approach.
55-66
- Carlos Alberto Montanari, M. S. Tute, A. E. Beezer, Julie C. Mitchell:
Determination of receptor-bound drug conformations by QSAR using flexible fitting to derive a molecular similarity index.
67-73
- Maurizio Recanatini:
Comparative molecular field analysis of non-steroidal aromatase inhibitors related to fadrozole.
74-82
- Philippe Hennig, Eric Raimbaud, Christophe Thurieau, Jean-Paul Volland, André Michel, Jean-Luc Fauchère:
Solution conformation by NMR and molecular modeling of three sulfide-free somatostatin octapeptide analogs compared to angiopeptin.
83-86
Volume 10,
Number 2,
April 1996
- Barbara Odell, Stephen J. Hammond, Richard Osborne, Michael W. Goosey:
Conformational and receptor-binding properties of the insect neuropeptide proctolin and its analogues.
89-99
- H. Dronia, U. Gruß, G. Hägele, T. Friedrich, H. Weiss:
Structure-activity analysis of fluorinated 1-N-arylamino-1-arylmethane-phosphonic acid esters as inhibitors of the NADH: ubiquinone oxidoreductase (complex I).
100-106
- J. Frau, S. L. Price:
On the electrostatic and steric similarity of lactam compounds and the natural substrate for bacterial cell-wall biosynthesis.
107-122
- Daniel A. Gschwend, Irwin D. Kuntz:
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal.
123-132
- Qishi Du, Gustavo A. Arteca:
Modeling lipophilicity from the distribution of electrostatic potential on a molecular surface.
133-144
- Supa Hannongbua, Luckhana Lawtrakul, Jumras Limtrakul:
Structure-activity correlation study of HIV-1 inhibitors: Electronic and molecular parameters.
145-152
- Ulf Ryde:
The coordination of the catalytic zinc ion in alcohol dehydrogenase studied by combined quantum-chemical and molecular mechanics calculations.
153-164
- Soaring Bear, William A. Remers:
Computer simulation of the binding of amonfide and azonafide to DNA.
165-175
Volume 10,
Number 3,
June 1996
- Pnina Dauber-Osguthorpe, Colette M. Maunder, David J. Osguthorpe:
Molecular dynamics: Deciphering the data.
177-185
- Tudor I. Oprea, Angel E. García:
Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors.
186-200
- Wolfgang Brandt, Matthias Stoldt, Heiko Schinke:
The µ- and delta-opioid pharmacophore conformations of cyclic beta-casomorphin analogues indicate docking of the Phe3 residue to different domains of the opioid receptors.
201-212
- Ronald A. Buono, Nathalie Kucharczyk, Magrit Neuenschwander, Johan Kemmink, Lih-Yueh Hwang, Jean-Luc Fauchère, Carol A. Venanzi:
Synthesis and conformational analysis by 1H NMR and restrained molecular dynamics simulations of the cyclic decapeptide [Ser-Tyr-Ser-Met-Glu-His-Phe-Arg-Trp-Gly].
213-232
- Neil R. Taylor, Mark von Itzstein:
A structural and energetics analysis of the binding of a series of N-acetylneuraminic-acid-based inhibitors to influenza virus sialidase.
233-246
- Frank H. Allen, Stephanie E. Harris, Robin Taylor:
Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab initio techniques.
247-254
- Daan M. F. van Aalten, Robert P. Bywater, John B. C. Findlay, Manfred Hendlich, Rob W. W. Hooft, Gert Vriend:
PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules.
255-262
Volume 10,
Number 4,
August 1996
- Hans-Joachim Böhm:
Towards the automatic design of synthetically accessible protein ligands: Peptides, amides and peptidomimetics.
265-272
- Mike Carson:
Wavelets and molecular structure.
273-283
- V. Hariprasad, Vithal M. Kulkarni:
A proposed common spatial pharmacophore and the corresponding active conformations of some peptide leukotriene receptor antagonists.
284-292
- Garrett M. Morris, David S. Goodsell, Ruth Huey, Arthur J. Olson:
Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4.
293-304
- Christoph A. Sotriffer, Rudolf H. Winger, Klaus R. Liedl, Bernd M. Rode, Janos M. Varga:
Comparative docking studies on ligand binding to the multispecific antibodies IgE-La2 and IgE-Lb4.
305-320
- Ricardo L. Mancera:
Towards an understanding of the molecular basis of hydrophobicity.
321-326
- Peng Gao:
Comparison of cyclic delta-opioid peptides with non-peptide delta-agonist spiroindanyloxymorphone (SIOM) using the message-address concept: A molecular modeling study.
327-336
- David E. Clark, David R. Westhead:
Evolutionary algorithms in computer-aided molecular design.
337-358
Volume 10,
Number 5,
October 1996
- Ernest V. Curto, Hunter N. B. Moseley, N. Rama Krishna:
CORCEMA evaluation of the potential role of intermolecular transferred NOESY in the characterization of ligand-receptor complexes.
361-371
- Amedeo Caflisch:
Computational combinatorial ligand design: Application to human alpha-thrombin.
372-396
- David E. Clark, David R. Westhead, Richard A. Sykes, Christopher W. Murray:
Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits.
397-416
- J. G. Vinter:
Extend electron distributions applied to the molecular mechanics of some intermolecular interactions. II. Organic complexes.
417-426
- Ajay N. Jain:
Scoring noncovalent protein-ligand interactions: A continuous differentiable function tuned to compute binding affinities.
427-440
- Yitbarek H. Mariam, Alesia Sawyer:
A computational study on the relative reactivity of reductively activated 1, 4-benzoquinone and its isoelectronic analogs.
441-460
- Paul H. J. Nederkoorn, Joop H. van Lenthe, Henk van der Goot, Gabriëlle M. Donné-Op den Kelder, Henk Timmerman:
The agonistic binding site at the histamine H2 receptor. I. Theoretical investigations of histamine binding to an oligopeptide mimicking a part of the fifth transmembrane alpha-helix.
461-478
- Paul H. J. Nederkoorn, Erna M. van Gelder, Gabriëlle M. Donné-Op den Kelder, Henk Timmerman:
The agonistic binding site at the histamine H2 receptor. II. Theoretical investigations of histamine binding to receptor models of the seven alpha-helical transmembrane domain.
479-489
- Mattia Falconi, Ruggero Gallimbeni, Emanuele Paci:
Dimer asymmetry in superoxide dismutase studied by molecular dynamics simulation.
490-498
Volume 10,
Number 6,
December 1996
- David Chapman:
The measurement of molecular diversity: A three-dimensional approach.
501-512
- Glen Eugene Kellogg, Lemont B. Kier, Patrick Gaillard, Lowell H. Hall:
E-state fields: Applications to 3D QSAR.
513-520
- Soheila Anzali, Gerhard Barnickel, Michael Krug, Jens Sadowski, Markus Wagener, Johann Gasteiger, Jaroslaw Polanski:
The comparison of geometric and electronic properties of molecular surfaces by neural networks: Application to the analysis of corticosteroid-binding globulin activity of steroids.
521-534
- Begoña Hernández, Modesto Orozco, F. Javier Luque:
Tautomerism of xanthine and alloxanthine: A model for substrate recognition by xanthine oxidase.
535-544
- John B. Bremner, Burak Coban, Renate Griffith:
Pharmacophore development for antagonists at alpha1 adrenergic receptor subtypes.
545-557
- Yoriko Iwata, Atsushi Kasuya, Shuichi Miyamoto:
Reconstruction of the 3D coordinates of alpha-carbon atoms of proteins from a pair of stereographic figures.
558-566
- Laura Belvisi, Gianpaolo Bravi, Giovanna Catalano, Massimo Mabilia, Aldo Salimbeni, Carlo Scolastico:
A 3D QSAR CoMFA study of non-peptide angiotensin II receptor antagonists.
567-582
- Stanislaw Oldziej, Jerzy Ciarkowski:
Mechanism of action of aspartic proteinases: Application of transition-state analogue theory.
583-588
- Elizabeth Yuriev, John D. Orbell:
Modelling steric effects in DNA-binding platinum(II)-am(m)ine complexes.
589-606
- J. E. J. Mills, Philip M. Dean:
Three-dimensional hydrogen-bond geometry and probability information from a crystal survey.
607-622
- John H. Van Drie:
An inequality for 3D database searching and its use in evaluating the treatment of conformational flexibility.
623-630
Copyright © Tue Dec 1 16:33:48 2009
by Michael Ley (ley@uni-trier.de)
