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ORCIDJournal of Computer-Aided Molecular Design, Volume 10
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 - Juan Frau, Sarah 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 - Jeremy 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
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