Connectivity and binding-site recognition: Applications relevant to drug design.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2677, doi. 10.1002/jcc.21561
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 15
Results: 13
1
2
Closed loop folding units from structural alignments: Experimental foldons revisited.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2689, doi. 10.1002/jcc.21562
- By:
- Publication type:
- Article
3
Atomic forces for geometry-dependent point multipole and Gaussian multipole models.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2702, doi. 10.1002/jcc.21563
- By:
- Publication type:
- Article
4
SDOVS: A solvent dipole ordering-based method for virtual screening.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2714, doi. 10.1002/jcc.21565
- By:
- Publication type:
- Article
5
New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2723, doi. 10.1002/jcc.21566
- By:
- Publication type:
- Article
6
On the stability of metal-aminoacid complexes in water based on water-ligand exchange reactions and electronic properties: Detailed study on iron-glycine hexacoordinated complexes.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2735, doi. 10.1002/jcc.21567
- By:
- Publication type:
- Article
7
Mechanism of the decrease in catalytic activity of human cytochrome P450 2C9 polymorphic variants investigated by computational analysis.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2746, doi. 10.1002/jcc.21568
- By:
- Publication type:
- Article
8
N-Ace: Using solvent accessibility and physicochemical properties to identify protein N-acetylation sites.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2759, doi. 10.1002/jcc.21569
- By:
- Publication type:
- Article
9
Structure-based quantitative structure-activity relationship studies of checkpoint kinase 1 inhibitors.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2783, doi. 10.1002/jcc.21571
- By:
- Publication type:
- Article
10
Ab initio investigation on the ion-associated species and process in Mg(NO<sub>3</sub>)<sub>2</sub> solution.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2772, doi. 10.1002/jcc.21570
- By:
- Publication type:
- Article
11
Theoretical studies on the reactions CH<sub>3</sub>SCH<sub>3</sub> with OH, CF<sub>3</sub>, and CH<sub>3</sub> radicals.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2794, doi. 10.1002/jcc.21572
- By:
- Publication type:
- Article
12
First principles studies on the interaction of O<sub>2</sub> with X@Al<sub>12</sub> (X = Al<sup>-</sup>, P<sup>+</sup>, C, Si) clusters.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2804, doi. 10.1002/jcc.21573
- By:
- Publication type:
- Article
13
Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 15, p. 2810, doi. 10.1002/jcc.21574
- By:
- Publication type:
- Article