Artificial neural networks-based approach to design ARIs using QSAR for diabetes mellitus.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2494, doi. 10.1002/jcc.21240
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2009 AND VI 30 AND IP 15
Results: 18
1
2
The effect of the sixth sulfur ligand in the catalytic mechanism of periplasmic nitrate reductase.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2466, doi. 10.1002/jcc.21280
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- Publication type:
- Article
3
Complex molecular assemblies at hand via interactive simulations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2375, doi. 10.1002/jcc.21235
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- Publication type:
- Article
4
MILCH SHAKE: An efficient method for constraint dynamics applied to alkanes.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2485, doi. 10.1002/jcc.21237
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- Publication type:
- Article
5
Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2388, doi. 10.1002/jcc.21238
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- Publication type:
- Article
6
First-principles study of molecular hydrogen dissociation on doped Al<sub>12</sub>X (X = B, Al, C, Si, P, Mg, and Ca) clusters.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2509, doi. 10.1002/jcc.21239
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- Publication type:
- Article
7
Prediction of octanol–water partition coefficients of organic compounds by multiple linear regression, partial least squares, and artificial neural network.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2455, doi. 10.1002/jcc.21243
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- Publication type:
- Article
8
Identifying the O<sub>2</sub> diffusion and reduction mechanisms on CeO<sub>2</sub> electrolyte in solid oxide fuel cells: A DFT + U study.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2433, doi. 10.1002/jcc.21247
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- Publication type:
- Article
9
Structures and thermodynamics of biphenyl dihydrodiol stereoisomers and their metabolites in the enzymatic degradation of arene xenobiotics.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2420, doi. 10.1002/jcc.21248
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- Publication type:
- Article
10
Insights into docking and scoring neuronal α4β2 nicotinic receptor agonists using molecular dynamics simulations and QM/MM calculations.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2443, doi. 10.1002/jcc.21251
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- Publication type:
- Article
11
Cluster expansion models for flexible-backbone protein energetics.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2402, doi. 10.1002/jcc.21249
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- Publication type:
- Article
12
Elongation cutoff technique armed with quantum fast multipole method for linear scaling.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2515, doi. 10.1002/jcc.21252
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- Publication type:
- Article
13
Incorporating support vector machine for identifying protein tyrosine sulfation sites.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2526, doi. 10.1002/jcc.21258
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- Publication type:
- Article
14
Characterization of two types of intermolecular interactions on halogen monoxide monohydrates.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2538, doi. 10.1002/jcc.21260
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- Publication type:
- Article
15
Relativistic and electron-correlation effects on magnetizabilities investigated by the Douglas-Kroll-Hess method and the second-order Møller-Plesset perturbation theory.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2550, doi. 10.1002/jcc.21261
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- Publication type:
- Article
16
QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2576, doi. 10.1002/jcc.21263
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- Publication type:
- Article
17
An analytic potential energy function for the amide–amide and amide–water intermolecular hydrogen bonds in peptides.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2567, doi. 10.1002/jcc.21266
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- Publication type:
- Article
18
Computation of determinant expansion coefficients within the graphically contracted function method.
- Published in:
- Journal of Computational Chemistry, 2009, v. 30, n. 15, p. 2414, doi. 10.1002/jcc.21275
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- Publication type:
- Article