Volume 18, Number 1, January 2004
- Dilek Duran, Viktorya Aviyente, Canan Baysal:
Theoretical study of selective methylation in the synthesis of azithromycin.
1-11
- Marta Pinto, Juan J. Perez, Jaime Rubio-Martinez:
Molecular dynamics study of peptide segments of the BH3 domain of the proapoptotic proteins Bak, Bax, Bid and Hrk bound to the Bcl-xL and Bcl-2 proteins.
13-22
- Doron Chema, Doron Eren, Avner Yayon, Amiram Goldblum, Andrea Zaliani:
Identifying the binding mode of a molecular scaffold.
23-40
- Marcin Król, Tomasz Borowski, Irena Roterman, Barbara Piekarska, Barbara Stopa, Joanna Rybarska, Leszek Konieczny:
Force-field parametrization and molecular dynamics simulations of Congo red.
41-53
- Keith Mason, Nehal M. Patel, Aric Ledel, Ciamac Cyrus Moallemi, Edward A. Wintner:
Mapping protein pockets through their potential small-molecule binding volumes: QSCD applied to biological protein structures.
55-70
Volume 18, Number 2, February 2004
- Aixia Yan, Johann Gasteiger, Michael Krug, Soheila Anzali:
Linear and nonlinear functions on modeling of aqueous solubility of organic compounds by two structure representation methods.
75-87
- David G. Lloyd, Alfonso T. García-Sosa, Ian L. Alberts, Nikolay P. Todorov, Ricardo L. Mancera:
The effect of tightly bound water molecules on the structural interpretation of ligand-derived pharmacophore models.
89-100
- Kun Wang, Marta Murcia, Pere Constans, Carlos Pérez, Angel R. Ortiz:
Gaussian mapping of chemical fragments in ligand binding sites.
101-118
- Stefanie Bendels, Hans-Dieter Höltje:
Comparison of a 3D-model of the classical Alpha-scorpion toxin V from Leiurus quinquestriatus quinquestriatus with other scorpion toxins.
119-133
- Paul J. Smith, Paul L. A. Popelier:
Quantitative structure-activity relationships from optimised ab initio bond lengths: steroid binding affinity and antibacterial activity of nitrofuran derivatives.
135-143
- Dilek Duran, Viktorya Aviyente, Canan Baysal:
Solvent effect on the synthesis of clarithromycin: A molecular dynamics study.
145-154
Volume 18, Number 3, March 2004
- Patrizia Crivori, Ismael Zamora, Bill Speed, Christian Orrenius, Italo Poggesi:
Model based on GRID-derived descriptors for estimating CYP3A4 enzyme stability of potential drug candidates.
155-166
- Alessandro Pedretti, Luigi Villa, Giulio Vistoli:
VEGA - An open platform to develop chemo-bio-informatics applications, using plug-in architecture and script programming.
167-173
- Kari Tuppurainen, Marja Viisas, Mikael Peräkylä, Reino Laatikainen:
Ligand intramolecular motions in ligand-protein interaction: ALPHA, a novel dynamic descriptor and a QSAR study with extended steroid benchmark dataset.
175-187
- S. David Morley, Mohammad Afshar:
Validation of an empirical RNA-ligand scoring function for fast flexible docking using RiboDock.
189-208
- Silvina C. Pellegrinet, María A. Silva, Jonathan M. Goodman:
A promising enantioselective Diels-Alder dienophile by computer-assisted rational design: 2, 5-diphenyl-1-vinyl-borolane.
209-214
- Marjan A. Rafiee, Nasser L. Hadipour, Hossein Naderi-manesh:
A correlation study of quinoline derivatives and their pharmaceutical behavior by ab initio calculated NQR parameters.
215-220
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