An efficient algorithm for multistate protein design based on FASTER.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 904, doi. 10.1002/jcc.21375
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 5
Results: 20
1
2
A universal scale of aromaticity for π-organic compounds.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 917, doi. 10.1002/jcc.21377
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- Publication type:
- Article
3
New angle-dependent potential energy function for backbone–backbone hydrogen bond in protein–protein interactions.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 897, doi. 10.1002/jcc.21378
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- Publication type:
- Article
4
Electronic structures of heme a of cytochrome c oxidase in the redox states—Charge density migration to the propionate groups of heme a.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 954, doi. 10.1002/jcc.21379
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- Publication type:
- Article
5
Interaction energy and the shift in OH stretch frequency on hydrogen bonding for the H<sub>2</sub>O → H<sub>2</sub>O, CH<sub>3</sub>OH → H<sub>2</sub>O, and H<sub>2</sub>O → CH<sub>3</sub>OH dimers.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 963, doi. 10.1002/jcc.21380
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- Publication type:
- Article
6
Electronic properties for small tin clusters Sn<sub>n</sub> (n ≤ 20) from density functional theory and the convergence toward the solid state.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 929, doi. 10.1002/jcc.21381
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- Publication type:
- Article
7
Theoretical study on the gas-phase reaction mechanism between rhodium monoxide and methane for methanol production.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 938, doi. 10.1002/jcc.21382
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- Publication type:
- Article
8
A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin-concentrating hormone receptor 1 antagonists.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 973, doi. 10.1002/jcc.21383
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- Publication type:
- Article
9
An ab initio potential energy surface and vibrational energy levels of ZnH<sub>2</sub>.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 986, doi. 10.1002/jcc.21384
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- Publication type:
- Article
10
Evaluation of exchange-correlation functionals for time-dependent density functional theory calculations on metal complexes.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1008, doi. 10.1002/jcc.21385
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- Publication type:
- Article
11
Comparative study of various normal mode analysis techniques based on partial Hessians.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 994, doi. 10.1002/jcc.21386
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- Publication type:
- Article
12
The QM-MM interface for CHARMM-deMon.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1015, doi. 10.1002/jcc.21387
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- Publication type:
- Article
13
ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1106, doi. 10.1002/jcc.21388
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- Publication type:
- Article
14
A compound QM/MM procedure: Comparative performance on a pyruvate formate-lyase model system.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1024, doi. 10.1002/jcc.21389
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- Publication type:
- Article
15
Investigation on the individual contributions of N&bond;H···O&dbond;C and C&bond;H···O&dbond;C interactions to the binding energies of β-sheet models.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1036, doi. 10.1002/jcc.21390
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- Publication type:
- Article
16
Similarity/dissimilarity studies of protein sequences based on a new 2D graphical representation.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1045, doi. 10.1002/jcc.21391
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- Publication type:
- Article
17
How the choice of a computational model could rule the chemical interpretation: The Ni(II) catalyzed ethylene dimerization as a case study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1053, doi. 10.1002/jcc.21392
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- Publication type:
- Article
18
Assessment of quantum-chemical methods for electronic properties and geometry of signaling biomolecules.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1063, doi. 10.1002/jcc.21393
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- Publication type:
- Article
19
Blind docking method combining search of low-resolution binding sites with ligand pose refinement by molecular dynamics-based global optimization.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1080, doi. 10.1002/jcc.21394
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- Publication type:
- Article
20
Q-Dock<sup>LHM</sup>: Low-resolution refinement for ligand comparative modeling.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 5, p. 1093, doi. 10.1002/jcc.21395
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- Publication type:
- Article