Molecular dynamics simulations of liquid methanol and methanol–water mixtures with polarizable models.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1494, doi. 10.1002/jcc.20429
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2006 AND VI 27 AND IP 13
Results: 14
1
2
Proton affinities of maingroup-element hydrides and noble gases: Trends across the periodic table, structural effects, and DFT validation.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1486, doi. 10.1002/jcc.20431
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- Publication type:
- Article
3
A Kirkwood-Buff derived force field for amides.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1477, doi. 10.1002/jcc.20441
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- Publication type:
- Article
4
Energy barriers of proton transfer reactions between amino acid side chain analogs and water from ab initio calculations.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1534, doi. 10.1002/jcc.20442
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- Publication type:
- Article
5
PROFASI: A Monte Carlo simulation package for protein folding and aggregation<FNR></FNR><FN>The PROFASI package is freely and immediately available to academic users upon signing a user agreement. It can be downloaded from <URL>http://www.thep.lu.se/complex/activities/profasi</URL>, where also more details on the code can be found, including a documentation of the different classes used. </FN>
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1548, doi. 10.1002/jcc.20452
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- Publication type:
- Article
6
A general efficient implementation of the BSSE-free SCF and MP2 methods based on the chemical Hamiltonian approach.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1505, doi. 10.1002/jcc.20457
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- Publication type:
- Article
7
The tetracycline: Mg<sup>2+</sup> complex: A molecular mechanics force field.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1517, doi. 10.1002/jcc.20453
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- Publication type:
- Article
8
Assessment of the performance of density-functional methods for calculations on iron porphyrins and related compounds.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1577, doi. 10.1002/jcc.20458
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- Publication type:
- Article
9
Structure of the virus capsid protein VP1 of enterovirus 71 predicted by some homology modeling and molecular docking studies.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1556, doi. 10.1002/jcc.20460
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- Publication type:
- Article
10
Genetic algorithms for protein conformation sampling and optimization in a discrete backbone dihedral angle space.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1593, doi. 10.1002/jcc.20463
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- Publication type:
- Article
11
Development of a general quantum-chemical descriptor for steric effects: Density functional theory based QSAR study of herbicidal sulfonylurea analogues.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1571, doi. 10.1002/jcc.20464
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- Publication type:
- Article
12
Efficiency and accuracy of the elongation method as applied to the electronic structures of large systems.
- Published in:
- Journal of Computational Chemistry, 2006, v. 27, n. 13, p. 1603, doi. 10.1002/jcc.20466
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- Publication type:
- Article
13
Matteo Ceccarelli, Piero Procacci, Massimo Marchi "An ab initio force field for the cofactors of bacterial photosynthesis,"Journal of Computational Chemistry(2003)24(2) 129-142.
- Published in:
- 2006
- By:
- Publication type:
- Erratum