Bond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2500, doi. 10.1002/jcc.20964
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2008 AND VI 29 AND IP 15
Results: 11
1
2
Theoretical characterizations of HAsXH (X = N, P, As, Sb, and Bi) isomers in the singlet and triplet states.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2487, doi. 10.1002/jcc.20970
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- Publication type:
- Article
3
Improvement in molecule exchange efficiency in Gibbs ensemble Monte Carlo: Development and implementation of the continuous fractional component move.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2520, doi. 10.1002/jcc.20977
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- Publication type:
- Article
4
Improved pK<sub>a</sub> prediction: Combining empirical and semimicroscopic methods.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2575, doi. 10.1002/jcc.20999
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- Publication type:
- Article
5
Comparative molecular dynamics and Monte Carlo study of statistical properties for coarse-grained heteropolymers.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2603, doi. 10.1002/jcc.21003
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- Publication type:
- Article
6
Additive empirical force field for hexopyranose monosaccharides.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2543, doi. 10.1002/jcc.21004
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- Publication type:
- Article
7
Spin-orbit Ab initio investigation of the photodissociation of dibromomethane in the gas and solution phases.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2513, doi. 10.1002/jcc.21008
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- Publication type:
- Article
8
Mechanistic studies on the formation of glycosidase-substrate and glycosidase-inhibitor covalent intermediates.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2565, doi. 10.1002/jcc.21013
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- Publication type:
- Article
9
Insights on protein-DNA recognition by coarse grain modelling.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2582, doi. 10.1002/jcc.21014
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- Publication type:
- Article
10
Alpha7 nicotinic acetylcholine receptor agonists: Prediction of their binding affinity through a molecular mechanics Poisson–Boltzmann surface area approach.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2593, doi. 10.1002/jcc.21019
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- Article
11
Force field parameters for rotation around χ torsion axis in nucleic acids.
- Published in:
- Journal of Computational Chemistry, 2008, v. 29, n. 15, p. 2531, doi. 10.1002/jcc.21006
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- Publication type:
- Article