27 ps DFT molecular dynamics simulation of α-maltose: A reduced basis set study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2087, doi. 10.1002/jcc.21495
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2010 AND VI 31 AND IP 11
Results: 14
1
2
Investigation of the molecular surface area and volume: Defined and calculated by the molecular face theory.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2098, doi. 10.1002/jcc.21496
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- Publication type:
- Article
3
Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes.
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- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2109, doi. 10.1002/jcc.21498
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- Article
4
Reannotation of protein-coding genes based on an improved graphical representation of DNA sequence.
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- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2126, doi. 10.1002/jcc.21500
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- Publication type:
- Article
5
The graphical representation of protein sequences based on the physicochemical properties and its applications.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2136, doi. 10.1002/jcc.21501
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- Publication type:
- Article
6
Molecular design of a “molecular syringe” mimic for metal cations using a 1,3-alternate calix[4]arene cavity.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2143, doi. 10.1002/jcc.21503
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- Publication type:
- Article
7
Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP–(H<sub>2</sub>O)<sub>1,2</sub> clusters.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2157, doi. 10.1002/jcc.21504
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- Publication type:
- Article
8
A gradient-directed Monte Carlo approach for protein design.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2164, doi. 10.1002/jcc.21506
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- Article
9
g_membed: Efficient insertion of a membrane protein into an equilibrated lipid bilayer with minimal perturbation.
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- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2169, doi. 10.1002/jcc.21507
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- Publication type:
- Article
10
Structural fluctuation and concerted motions in F<sub>1</sub>-ATPase: A molecular dynamics study.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2175, doi. 10.1002/jcc.21508
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- Publication type:
- Article
11
Random number generators tested on quantum Monte Carlo simulations.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2186, doi. 10.1002/jcc.21509
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- Publication type:
- Article
12
Commentaries on quantum similarity (1): Density gradient quantum similarity.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2195, doi. 10.1002/jcc.21510
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- Publication type:
- Article
13
Conformational behavior of simple furanosides studied by optical rotation.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2213, doi. 10.1002/jcc.21511
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- Publication type:
- Article
14
Alpha sphere filter method: Application of pseudomolecular descriptors in virtual screening of 2D chemical structures.
- Published in:
- Journal of Computational Chemistry, 2010, v. 31, n. 11, p. 2225, doi. 10.1002/jcc.21517
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- Publication type:
- Article