Found: 30
Select item for more details and to access through your institution.
A theoretical study of some new analogues of the anti-cancer drug camptothecin.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 267
- By:
- Publication type:
- Article
QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 91
- By:
- Publication type:
- Article
Possible dynamic anchor points in a benzoxazinone derivative–human oxytocin receptor system — a molecular docking and dynamics calculation.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 1, doi. 10.1007/s00894-006-0112-4
- By:
- Publication type:
- Article
Theoretical studies of the reduction reaction of the anti-tumor drug FR900482.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 229
- By:
- Publication type:
- Article
A novel QSPR model for predicting ? (lower critical solution temperature) in polymer solutions using molecular descriptors.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 55
- By:
- Publication type:
- Article
SOMMER: self-organising maps for education and research.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 225
- By:
- Publication type:
- Article
Bayesian data mining of protein domains gives an efficient predictive algorithm and new insight.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 275
- By:
- Publication type:
- Article
CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 43
- By:
- Publication type:
- Article
Localized and delocalized perfluorosemibullvalenes.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 133
- By:
- Publication type:
- Article
Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 137
- By:
- Publication type:
- Article
Conformational stability and three-dimensional model of the ?-opioid pharmacophore for the extended antiparallel dimer structure of Met-enkephalin in water.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 171
- By:
- Publication type:
- Article
Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3?-oxime from molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 79
- By:
- Publication type:
- Article
CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 99, doi. 10.1007/s00894-006-0124-0
- By:
- Publication type:
- Article
Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 111
- By:
- Publication type:
- Article
Activation energies of selenoxide elimination from Se-substituted selenocysteine.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 47
- By:
- Publication type:
- Article
Theoretical study of the intermolecular H-bonding and intermolecular proton transfer between isocytosine tautomeric forms and R,S-lactic acid.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 19
- By:
- Publication type:
- Article
Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 155
- By:
- Publication type:
- Article
DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 147
- By:
- Publication type:
- Article
Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 247
- By:
- Publication type:
- Article
Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 219, doi. 10.1007/s00894-006-0155-6
- By:
- Publication type:
- Article
Quantitative structure–activity relationships for prediction of the toxicity of hydroxylated and quinoid PCB metabolites.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 163
- By:
- Publication type:
- Article
Molecular model for host–guest interaction of tetraamino-tert-butylthiacalix[4]arene and tetraamino-tert-butylcalix[4]arene receptors with carboxylate and dicarboxylate guests: an ONIOM study.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 65
- By:
- Publication type:
- Article
LigPath: a module for predictive calculation of a ligand’s pathway into a receptor-application to the gpH<sub>1</sub> - receptor.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 209
- By:
- Publication type:
- Article
Influence of different transition metals in phthalocyanines on their interaction energies with volatile organic compounds: an experimental and computational study.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 11
- By:
- Publication type:
- Article
Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 179
- By:
- Publication type:
- Article
Monte Carlo simulation of intercalated carbon nanotubes.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 283, doi. 10.1007/s00894-006-0129-8
- By:
- Publication type:
- Article
CCR5 interactions with the variable 3 loop of gp120.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 29
- By:
- Publication type:
- Article
Density functional study of closed-shell attraction on X(ML)<sub>3</sub><sup>+</sup>(X?=?O, S, Se; M?=?Au, Ag, Cu) systems.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 255
- By:
- Publication type:
- Article
Structure-based 3D-QSAR studies on thiazoles as 5-HT<sub>3</sub> receptor antagonists.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 121
- By:
- Publication type:
- Article
A three-dimensional model of the human transglutaminase 1: insights into the understanding of lamellar ichthyosis.
- Published in:
- Journal of Molecular Modeling, 2007, v. 13, n. 1, p. 233
- By:
- Publication type:
- Article