Flexible effective fragment QM/MM method: Validation through the challenging tests.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1410
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 12
Results: 14
1
2
Systematic and statistical error in histogram-based free energy calculations.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1437
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- Article
3
Multireference perturbation theory with optimized partitioning. II. Applications to molecular systems.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1390
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- Publication type:
- Article
4
Electronic excitations of the green fluorescent protein chromophore in its protonation states: SAC/SAC-CI study.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1421
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- Publication type:
- Article
5
Solvent viscosity dependence of the folding rate of a small protein: Distributed computing study.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1432
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- Publication type:
- Article
6
Direct hydroxide attack is a plausible mechanism for amidase antibody 43C9 (This article includes Supplementary Material available from the authors upon request or via the Internet at ftp://ftp.wiley.com/public/journals/jcc/suppmat/24/1371 or http://www.interscience.wiley.com/jpages/ 0192-8651/suppmat/24/v24.1371.html)
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1371
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- Publication type:
- Article
7
Possible molecular hydrogen formation mediated by the radical cations of anthracene and pyrene.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1378
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- Publication type:
- Article
8
Alcohols, ethers, carbohydrates, and related compounds. IV. carbohydrates ( Throughout this article bond lengths are given in Å, angles in degrees, and energies in kcal/mol, unless otherwise stated. For computational details, definitions, and parameters, see article I of this group, particularly ref. 4 b in that article.)
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1504
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- Publication type:
- Article
9
Alcohols, ethers, carbohydrates, and related compounds. III. The 1,2-dimethoxyethane system ( Throughout this article bond lengths are given in Å, angles in degrees, and energies in kcal/mol, unless otherwise stated. For computational details, definitions, and parameters, see article I of this group, particularly ref. 4 b in that article.)
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1490
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- Publication type:
- Article
10
Alcohols, ethers, carbohydrates, and related compounds. II. The anomeric effect ( Throughout this article bond lengths are given in Å, angles in degrees, and energies in kcal/mol, unless otherwise stated. For computational details, definitions, and parameters, see article I of this group, particularly ref. 4 b in that article.)
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1473
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- Publication type:
- Article
11
Alcohols, ethers, carbohydrates, and related compounds. I. The MM4 force field for simple compounds.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1447
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- Publication type:
- Article
12
Exploring potential energy surfaces for chemical reactions: An overview of some practical methods.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1514
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- Publication type:
- Article
13
Improved precision and efficiency of free energy calculations for small systems using λ-scaled atomic masses and separating conformational and transformational sampling.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1383
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- Publication type:
- Article
14
Theoretical studies on structures and reactivities of organocuprate(I) and organocopper(III) species.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 12, p. 1401
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- Publication type:
- Article