QM/MM calculation of solvent effects on absorption spectra of guanine.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 90, doi. 10.1002/jcc.21233
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 1
Results: 21
1
2
The subspace iteration method in protein normal mode analysis.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 66, doi. 10.1002/jcc.21250
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- Publication type:
- Article
3
Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 1, doi. 10.1002/jcc.21253
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- Publication type:
- Article
4
Ab initio and DFT studies of the thermal rearrangement of trimethylsilyl(methyl)silylene: Remarkable rearrangements of silicon intermediates.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 154, doi. 10.1002/jcc.21254
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- Publication type:
- Article
5
Free energy profiles of amino acid side chain analogs near water-vapor interface obtained via MD simulations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 204, doi. 10.1002/jcc.21267
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- Publication type:
- Article
6
Can DFT methods correctly and efficiently predict the coordination number of copper(I) complexes? A case study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 75, doi. 10.1002/jcc.21277
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- Publication type:
- Article
7
A combined molecular modeling study on gelatinases and their potent inhibitors.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 24, doi. 10.1002/jcc.21279
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- Publication type:
- Article
8
Prediction of membrane spanning segments and topology in β-barrel membrane proteins at better accuracy.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 217, doi. 10.1002/jcc.21281
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- Publication type:
- Article
9
Quantum control implemented as combinatorial optimization.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 151, doi. 10.1002/jcc.21286
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- Publication type:
- Article
10
Dynamic folding pathway models of the villin headpiece subdomain (HP-36) structure.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 57, doi. 10.1002/jcc.21288
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- Publication type:
- Article
11
A computational study of photochemical isomerization reactions of thiophenes.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 43, doi. 10.1002/jcc.21289
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- Publication type:
- Article
12
Unified QSAR & network-based computational chemistry approach to antimicrobials. II. Multiple distance and triadic census analysis of antiparasitic drugs complex networks.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 164, doi. 10.1002/jcc.21292
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- Publication type:
- Article
13
Paired orbitals for different spins equations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 84, doi. 10.1002/jcc.21294
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- Publication type:
- Article
14
Exploration of density functional methods for one-electron reduction potential of nitrobenzenes.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 144, doi. 10.1002/jcc.21301
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- Publication type:
- Article
15
Properties of halogen atoms for representing intermolecular electrostatic interactions related to halogen bonding and their substituent effects.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 107, doi. 10.1002/jcc.21302
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- Publication type:
- Article
16
Crystal contacts as nature's docking solutions.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 133, doi. 10.1002/jcc.21303
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- Publication type:
- Article
17
Drug efficiency indices for improvement of molecular docking scoring functions.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 174, doi. 10.1002/jcc.21306
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- Publication type:
- Article
18
PAPER—Accelerating parallel evaluations of ROCS.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 117, doi. 10.1002/jcc.21307
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- Publication type:
- Article
19
Application of the topological analysis of the electronic localization function to archetypical [Pb(II)L<sub>n</sub>]<sup>p</sup> complexes: The bonding of Pb<sup>2+</sup> revisited.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 185, doi. 10.1002/jcc.21309
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- Publication type:
- Article
20
Excess electron is trapped in a large single molecular cage C<sub>60</sub>F<sub>60</sub>.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 195, doi. 10.1002/jcc.21310
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- Publication type:
- Article
21
MOLCAS 7: The Next Generation.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 224, doi. 10.1002/jcc.21318
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- Publication type:
- Article