Very efficient search for protein alignment-VESPA.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 702, doi. 10.1002/jcc.22903
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 6
Results: 14
1
2
Lennard-Jones parameters for small diameter carbon nanotubes and water for molecular mechanics simulations from van der Waals density functional calculations.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 652, doi. 10.1002/jcc.22884
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- Article
3
Theoretical investigation on the transportation behavior of molecular wires with redox reaction.
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- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 666, doi. 10.1002/jcc.22895
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- Publication type:
- Article
4
Assessment of free energy predictors for ligand binding to a methyllysine histone code reader.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 659, doi. 10.1002/jcc.22888
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- Publication type:
- Article
5
Evaluation of the performance of post-Hartree-Fock methods in terms of intermolecular distance in noncovalent complexes.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 691, doi. 10.1002/jcc.22899
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- Publication type:
- Article
6
Density functional study of S<sub>N</sub>2 substitution reactions for CH<sub>3</sub>Cl + CX<sup>1</sup>X<sup>2•−</sup> (X<sup>1</sup>X<sup>2</sup> = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr, and II).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 595, doi. 10.1002/jcc.21972
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- Publication type:
- Article
7
Is inhibition process better described with MD(QM/MM) simulations? The case of urokinase type plasminogen activator inhibitors.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 607, doi. 10.1002/jcc.21983
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- Publication type:
- Article
8
Structure and spectroscopy of water-fluoride microclusters: A combined genetic algorithm and DFT-based study.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 629, doi. 10.1002/jcc.21994
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- Publication type:
- Article
9
Two-step evaluation of binding energy and potential energy surface of van der Waals complexes.
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- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 617, doi. 10.1002/jcc.21993
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- Publication type:
- Article
10
Theoretical study and rate constants calculation for the reactions X + CF<sub>3</sub>CH<sub>2</sub>OCF<sub>3</sub> (X = F, Cl, Br).
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 685, doi. 10.1002/jcc.22897
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- Publication type:
- Article
11
Assessment of enveloping distribution sampling to calculate relative free enthalpies of binding for eight netropsin-DNA duplex complexes in aqueous solution.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 640, doi. 10.1002/jcc.22879
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- Publication type:
- Article
12
Dispersive interactions in water bilayers at metallic surfaces: A comparison of the PBE and RPBE functional including semiempirical dispersion corrections.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 695, doi. 10.1002/jcc.22900
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- Publication type:
- Article
13
Electronic structure, X-ray absorption, and optical spectroscopy of LaCoO<sub>3</sub> in the ground-state and excited-states.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 673, doi. 10.1002/jcc.22896
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- Publication type:
- Article
14
An extension of the grid empowered molecular simulator to quantum reactive scattering.
- Published in:
- Journal of Computational Chemistry, 2012, v. 33, n. 6, p. 708, doi. 10.1002/jcc.22878
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- Publication type:
- Article