MDLab: A molecular dynamics simulation prototyping environment.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1345, doi. 10.1002/jcc.21418
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 7
Results: 23
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Conformational populations of ligand-sized molecules by replica exchange molecular dynamics and temperature reweighting.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1357, doi. 10.1002/jcc.21419
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- Article
3
Accurate free energy calculation along optimized paths.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1368, doi. 10.1002/jcc.21420
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- Article
4
Computational screening of biomolecular adsorption and self-assembly on nanoscale surfaces.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1564, doi. 10.1002/jcc.21421
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- Article
5
DFT study of the asymmetric nitroaldol (Henry) reaction catalyzed by a dinuclear Zn complex.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1376, doi. 10.1002/jcc.21422
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- Article
6
Quantum mechanics and quasiclassical study of the H/D+FO → OH/OD+F, HF/DF+O reactions: Chemical stereodynamics.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1385, doi. 10.1002/jcc.21423
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- Article
7
Theoretical study on HBO<sup>+</sup> and HOB<sup>+</sup> cations using multiconfiguration second-order perturbation theory.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1397, doi. 10.1002/jcc.21424
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- Article
8
Symmetrization of the AMBER and CHARMM force fields.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1402, doi. 10.1002/jcc.21425
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- Article
9
A scheme for rapid prediction of cooperativity in hydrogen bond chains of formamides, acetamides, and N-methylformamides.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1410, doi. 10.1002/jcc.21426
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- Publication type:
- Article
10
Reaction pathways of propene pyrolysis.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1421, doi. 10.1002/jcc.21427
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- Article
11
Canonical Monte Carlo simulation of adsorption of O<sub>2</sub> and N<sub>2</sub> mixture on single walled carbon nanotube at different temperatures and pressures.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1443, doi. 10.1002/jcc.21428
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- Publication type:
- Article
12
Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene-phenylene), based on TD-DFT investigation.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1450, doi. 10.1002/jcc.21429
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- Article
13
Density functional theory study of calix[4]arene-N-azacrown-5, calix[4]arene-N-phenyl-azacrown-5, and their complexes with alkali-metal cations: Na<sup>+</sup>, K<sup>+</sup>, and Rb<sup>+</sup>.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1458, doi. 10.1002/jcc.21430
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- Article
14
Wavelet formulation of the polarizable continuum model.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1469, doi. 10.1002/jcc.21431
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- Article
15
Improving the accuracy of predicting disulfide connectivity by feature selection.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1478, doi. 10.1002/jcc.21433
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- Article
16
Radial-template approach for accurate density representation in computational quantum theory.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1486, doi. 10.1002/jcc.21435
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- Article
17
Generation and characterization of low-energy structures in atomic clusters.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1495, doi. 10.1002/jcc.21436
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- Article
18
Electron localizability indicators ELI–D and ELIA for highly correlated wavefunctions of homonuclear dimers. I. Li<sub>2</sub>, Be<sub>2</sub>, B<sub>2</sub>, and C<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1504, doi. 10.1002/jcc.21437
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- Article
19
Mechanistic and kinetic investigations of N<sub>2</sub>H<sub>4</sub> + OH reaction.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1520, doi. 10.1002/jcc.21438
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- Article
20
Fast determination of the optimal rotational matrix for macromolecular superpositions.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1561, doi. 10.1002/jcc.21439
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- Article
21
A dimensionless reaction coordinate for quantifying the lateness of transition states.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1528, doi. 10.1002/jcc.21440
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- Publication type:
- Article
22
Ab initio prediction of the structure and vibration-rotation spectroscopic properties of Na<sub>2</sub>OH and K<sub>2</sub>OH.
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- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1542, doi. 10.1002/jcc.21441
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- Publication type:
- Article
23
A molecular mechanics model for imatinib and imatinib:kinase binding.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 7, p. 1550, doi. 10.1002/jcc.21442
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- Publication type:
- Article