The quest for the best nonpolarizable water model from the adaptive force matching method.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 453, doi. 10.1002/jcc.21634
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 3
Results: 15
1
2
Density functional theory study of a molecular allosteric switch for 2,2′-bipyridyl-3,3′-15-crown-5.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 406, doi. 10.1002/jcc.21627
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- Publication type:
- Article
3
Quality of random number generators significantly affects results of Monte Carlo simulations for organic and biological systems.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 513, doi. 10.1002/jcc.21638
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- Publication type:
- Article
4
CABS-NMR-De novo tool for rapid global fold determination from chemical shifts, residual dipolar couplings and sparse methyl-methyl noes.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 536, doi. 10.1002/jcc.21640
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- Publication type:
- Article
5
Nucleic acid sequence design via efficient ensemble defect optimization.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 439, doi. 10.1002/jcc.21633
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- Publication type:
- Article
6
Rapid sampling of all-atom peptides using a library-based polymer-growth approach.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 396, doi. 10.1002/jcc.21626
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- Publication type:
- Article
7
Large-scale, long-term nonadiabatic electron molecular dynamics for describing material properties and phenomena in extreme environments.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 497, doi. 10.1002/jcc.21637
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- Publication type:
- Article
8
Molecular dynamics simulations of aqueous ions at the liquid-vapor interface accelerated using graphics processors.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 375, doi. 10.1002/jcc.21578
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- Publication type:
- Article
9
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 386, doi. 10.1002/jcc.21621
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- Publication type:
- Article
10
Time-dependent density functional theory study on the absorption spectrum of Coumarin 102 and its hydrogen-bonded complexes.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 545, doi. 10.1002/jcc.21632
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- Publication type:
- Article
11
Effect of ligand binding on the intraminimum dynamics of proteins.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 483, doi. 10.1002/jcc.21636
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- Publication type:
- Article
12
Density functional theory investigation of Cu(I)- and Cu(II)-curcumin complexes.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 429, doi. 10.1002/jcc.21631
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- Publication type:
- Article
13
Discovery of new β-.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 463, doi. 10.1002/jcc.21635
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- Publication type:
- Article
14
Intramolecular interactions of.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 525, doi. 10.1002/jcc.21639
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- Publication type:
- Article
15
Interaction identification of Zif268 and TATA.
- Published in:
- Journal of Computational Chemistry, 2011, v. 32, n. 3, p. 416, doi. 10.1002/jcc.21630
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- Publication type:
- Article