A stationary-wave model of enzyme catalysis.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 343, doi. 10.1002/jcc.21264
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 2
Results: 20
1
2
Fragment molecular orbital study of the electronic excitations in the photosynthetic reaction center of Blastochloris viridis.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 447, doi. 10.1002/jcc.21272
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- Publication type:
- Article
3
Protein–protein docking dealing with the unknown.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 317, doi. 10.1002/jcc.21276
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- Publication type:
- Article
4
Ab Initio quantum mechanical charge field study of hydrated bicarbonate ion: Structural and dynamical properties.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 249, doi. 10.1002/jcc.21308
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- Publication type:
- Article
5
Using Gaussian model to improve biological sequence comparison.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 351, doi. 10.1002/jcc.21322
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- Publication type:
- Article
6
Force field dependence of phospholipid headgroup and acyl chain properties: Comparative molecular dynamics simulations of DMPC bilayers.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 266, doi. 10.1002/jcc.21313
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- Publication type:
- Article
7
Hydrated germanium (II): Irregular structural and dynamical properties revealed by a quantum mechanical charge field molecular dynamics study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 278, doi. 10.1002/jcc.21315
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- Publication type:
- Article
8
Trends of the bonding effect on the performance of DFT methods in electric properties calculations: A pattern recognition and metric space approach on some XY<sub>2</sub> (X = O, S and Y = H, O, F, S, Cl) molecules.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 412, doi. 10.1002/jcc.21328
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- Publication type:
- Article
9
Molecular dynamics simulation study of association in trifluoroethanol/water mixtures.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 286, doi. 10.1002/jcc.21316
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- Publication type:
- Article
10
Model of twelve properties of a set of organic solvents with graph-theoretical and/or experimental parameters.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 295, doi. 10.1002/jcc.21319
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- Publication type:
- Article
11
First-principle calculations on CO oxidation catalyzed by a gold nanoparticle.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 258, doi. 10.1002/jcc.21314
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- Publication type:
- Article
12
AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 455, doi. 10.1002/jcc.21334
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- Publication type:
- Article
13
Theoretical study and rate constants calculation for the reactions of SiH<sub>3</sub> radical with SiH<sub>3</sub>CH<sub>3</sub> and SiH<sub>2</sub>(CH<sub>3</sub>)<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 403, doi. 10.1002/jcc.21326
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- Publication type:
- Article
14
Computing free energy hypersurfaces for anisotropic intermolecular associations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 308, doi. 10.1002/jcc.21317
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- Publication type:
- Article
15
Non-Born–Oppenheimer dynamics calculations using the coherent switching with decay of mixing method.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 362, doi. 10.1002/jcc.21329
- By:
- Publication type:
- Article
16
Assessment of biomolecular force fields for molecular dynamics simulations in a protein crystal.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 371, doi. 10.1002/jcc.21330
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- Publication type:
- Article
17
SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 381, doi. 10.1002/jcc.21333
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- Publication type:
- Article
18
Diagnosis of magnetoresponsive aromatic and antiaromatic zones in three-membered rings of d- and f-block elements.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 431, doi. 10.1002/jcc.21327
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- Publication type:
- Article
19
Computational studies on electron and proton transfer in phenol-imidazole-base triads.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 393, doi. 10.1002/jcc.21339
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- Publication type:
- Article
20
Ion-exchanged binuclear Ca<sub>2</sub>O<sub>X</sub> clusters, X = 1–4, as active sites of selective oxidation over MOR and FAU zeolites.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 2, p. 421, doi. 10.1002/jcc.21340
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- Publication type:
- Article