Conformational memories with variable bond angles.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 741, doi. 10.1002/jcc.20822
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 5
Results: 17
1
2
Theoretical dynamic studies on the reactions of CH<sub>3</sub>C(O)CH<sub>3-n</sub>Cl<sub>n</sub> (n = 0–3) with the chlorine atom.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 809, doi. 10.1002/jcc.20825
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- Publication type:
- Article
3
Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 673, doi. 10.1002/jcc.20821
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- Publication type:
- Article
4
cclib: A library for package-independent computational chemistry algorithms.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 839, doi. 10.1002/jcc.20823
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- Publication type:
- Article
5
Theoretical elucidation of the rhodium-catalyzed [4 + 2] annulation reactions.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 686, doi. 10.1002/jcc.20824
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- Publication type:
- Article
6
Prediction of protein loop conformations using multiscale modeling methods with physical energy scoring functions.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 820, doi. 10.1002/jcc.20827
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- Publication type:
- Article
7
Effects of long-range electrostatic forces on simulated protein folding kinetics.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 694, doi. 10.1002/jcc.20828
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- Publication type:
- Article
8
New Tabu Search based global optimization methods outline of algorithms and study of efficiency.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 768, doi. 10.1002/jcc.20830
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- Publication type:
- Article
9
FACTS: Fast analytical continuum treatment of solvation.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 701, doi. 10.1002/jcc.20832
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- Publication type:
- Article
10
High-spin versus broken symmetry—Effect of DFT spin density representation on the geometries of three diiron (III) model compounds.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 716, doi. 10.1002/jcc.20833
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- Publication type:
- Article
11
QUILD: QUantum-regions interconnected by local descriptions.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 724, doi. 10.1002/jcc.20834
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- Publication type:
- Article
12
Charge parameterization of the metal centers in cytochrome c oxidase.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 753, doi. 10.1002/jcc.20835
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- Publication type:
- Article
13
Insertion of C<sub>50</sub> into single-walled carbon nanotubes: Selectivity in interwall spacing and C<sub>50</sub> isomers.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 781, doi. 10.1002/jcc.20838
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- Publication type:
- Article
14
Asynchronous replica exchange for molecular simulations.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 788, doi. 10.1002/jcc.20839
- By:
- Publication type:
- Article
15
Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 735, doi. 10.1002/jcc.20840
- By:
- Publication type:
- Article
16
Modeling the hERG potassium channel in a phospholipid bilayer: Molecular dynamics and drug docking studies.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 795, doi. 10.1002/jcc.20842
- By:
- Publication type:
- Article
17
A computational NQR study on the hydrogen-bonded lattice of cytosine-5-acetic acid.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 5, p. 832, doi. 10.1002/jcc.20845
- By:
- Publication type:
- Article