Effects of histidine protonation and rotameric states on virtual screening of M. tuberculosis RmlC.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 235, doi. 10.1007/s10822-013-9643-9
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- Publication type:
- Article
Works matching IS 0920-654X AND VI 27 AND IP 3 AND DT 2013
Results: 7
1
2
Density functional and molecular docking studies towards investigating the role of single-wall carbon nanotubes as nanocarrier for loading and delivery of pyrazinamide antitubercular drug onto pncA protein.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 257, doi. 10.1007/s10822-013-9638-6
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- Article
3
QSAR with experimental and predictive distributions: an information theoretic approach for assessing model quality.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 203, doi. 10.1007/s10822-013-9639-5
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- Publication type:
- Article
4
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 221, doi. 10.1007/s10822-013-9644-8
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- Publication type:
- Article
5
A quantum mechanics/molecular mechanics study on the hydrolysis mechanism of New Delhi metallo-β-lactamase-1.
- Published in:
- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 247, doi. 10.1007/s10822-012-9630-6
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- Publication type:
- Article
6
Development of 7TM receptor-ligand complex models using ligand-biased, semi-empirical helix-bundle repacking in torsion space: application to the agonist interaction of the human dopamine D receptor.
- Published in:
- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 3, p. 277, doi. 10.1007/s10822-013-9640-z
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- Publication type:
- Article
7
Erratum to: Close intramolecular sulfur-oxygen contacts: modified force field parameters for improved conformation generation.
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- 2013
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- Publication type:
- Correction Notice