Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1574, doi. 10.1002/jcc.20917
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 10
Results: 18
1
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The minimized dead-end elimination criterion and its application to protein redesign in a hybrid scoring and search algorithm for computing partition functions over molecular ensembles.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1527, doi. 10.1002/jcc.20909
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- Article
3
On the performance of some aromaticity indices: A critical assessment using a test set.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1543, doi. 10.1002/jcc.20914
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- Article
4
Reaction mechanisms of dissociative chemisorption of HI, I<sub>2</sub>, and CH<sub>3</sub>I on a magic cluster Al<STACK><sup>-</sup><sub>13</sub></STACK>.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1626, doi. 10.1002/jcc.20921
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- Article
5
A versatile AMBER-Gaussian QM/MM interface through PUPIL.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1564, doi. 10.1002/jcc.20915
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- Article
6
Energy density analysis for second-order Møller-Plesset perturbation theory and coupled-cluster theory with singles and doubles: Application to C<sub>2</sub>H<sub>4</sub>&bond;CH<sub>4</sub> complexes.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1555, doi. 10.1002/jcc.20913
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- Article
7
Prediction of protein structural class using novel evolutionary collocation-based sequence representation.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1596, doi. 10.1002/jcc.20918
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- Publication type:
- Article
8
Efficient calculation of configurational entropy from molecular simulations by combining the mutual-information expansion and nearest-neighbor methods.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1605, doi. 10.1002/jcc.20919
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- Article
9
Spontaneous segregation on a hybrid chiral surface.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1615, doi. 10.1002/jcc.20920
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- Article
10
Adsorption of benzene, fluorobenzene and meta-di-fluorobenzene on Cu(110): A computational study.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1589, doi. 10.1002/jcc.20916
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- Article
11
Analysis of similarity/dissimilarity of DNA sequences based on a class of 2D graphical representation.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1632, doi. 10.1002/jcc.20922
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- Article
12
A novel strategy to determine protein structures using exclusively residual dipolar coupling.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1640, doi. 10.1002/jcc.20923
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- Article
13
Energy minimizations with a combination of two knowledge-based potentials for protein folding.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1684, doi. 10.1002/jcc.20924
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- Article
14
Analysis and prediction of protein folding rates using quadratic response surface models.
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- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1675, doi. 10.1002/jcc.20925
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- Article
15
Theoretical study on the structure and formation mechanism of [C<sub>6</sub>H<sub>5</sub>M<sub>m</sub>]<sup>-</sup> (M&dbond;Ag, Au; m = 1–3).
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1667, doi. 10.1002/jcc.20926
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- Article
16
Including image charge effects in the molecular dynamics simulations of molecules on metal surfaces.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1656, doi. 10.1002/jcc.20928
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- Article
17
The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1693, doi. 10.1002/jcc.20933
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- Article
18
Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 10, p. 1650, doi. 10.1002/jcc.20934
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- Article