Randomized tree construction algorithm to explore energy landscapes.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3464, doi. 10.1002/jcc.21931
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 16
Results: 17
1
2
CH bond activation of methane in aqueous solution: A hybrid quantum mechanical/effective fragment potential study.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3383, doi. 10.1002/jcc.21917
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- Publication type:
- Article
3
Application of molecular dynamics simulations in molecular property prediction II: Diffusion coefficient.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3505, doi. 10.1002/jcc.21939
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- Publication type:
- Article
4
Kinetic isotope effects calculated with the instanton method.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3456, doi. 10.1002/jcc.21930
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- Publication type:
- Article
5
Site specificity of OH α-H abstraction reaction for a β-hairpin peptide: An ab initio study.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3409, doi. 10.1002/jcc.21920
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- Publication type:
- Article
6
Efficient inclusion of receptor flexibility in grid-based protein-ligand docking*.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3433, doi. 10.1002/jcc.21923
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- Publication type:
- Article
7
Charge-transfer processes in the assembly of Si<sub> n</sub>O<sub> m</sub> neutral clusters.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3497, doi. 10.1002/jcc.21934
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- Publication type:
- Article
8
Nonadiabatic quantum dynamics in O(<sup>3</sup>P)+H<sub>2</sub>→OH+H: A revisited study.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3520, doi. 10.1002/jcc.21940
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- Publication type:
- Article
9
Density functional theory-based electrochemical models for the oxygen reduction reaction: Comparison of modeling approaches for electric field and solvent effects.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3399, doi. 10.1002/jcc.21919
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- Publication type:
- Article
10
A TD-DFT study on the hydrogen bonding of three esculetin complexes in electronically excited states: Strengthening and weakening.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3475, doi. 10.1002/jcc.21932
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- Publication type:
- Article
11
Local protein backbone folds determined by calculated NMR chemical shifts.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3362, doi. 10.1002/jcc.21911
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- Publication type:
- Article
12
Applying efficient implicit nongeometric constraints in alchemical free energy simulations.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3423, doi. 10.1002/jcc.21921
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- Publication type:
- Article
13
Fast density matrix-based partitioning of the energy over the atoms in a molecule consistent with the hirshfeld-I partitioning of the electron density.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3485, doi. 10.1002/jcc.21933
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- Publication type:
- Article
14
Theoretical study on the gas-phase reaction mechanism between palladium monoxide and methane.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3440, doi. 10.1002/jcc.21926
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- Publication type:
- Article
15
Denaturation of Drew-Dickerson DNA in a high salt concentration medium: Molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3354, doi. 10.1002/jcc.21908
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- Publication type:
- Article
16
Solvation properties of N-acetyl-β-glucosamine: Molecular dynamics study incorporating electrostatic polarization.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3339, doi. 10.1002/jcc.21873
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- Publication type:
- Article
17
Improving protein structural class prediction using novel combined sequence information and predicted secondary structural features.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 16, p. 3393, doi. 10.1002/jcc.21918
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- Publication type:
- Article