Prediction of protein secondary structure content by artificial neural network.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 727
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2003 AND VI 24 AND IP 6
Results: 14
1
2
Performance of time-dependent density functional and Green functions methods for calculations of excitation energies in radicals and for Rydberg electronic states.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 692
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- Publication type:
- Article
3
Free energy perturbation and molecular dynamics calculations of copper binding to azurin.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 779
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- Publication type:
- Article
4
Thermally induced phase transition in helical comblike poly(β-peptide)s: An atomistic simulation.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 770
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- Publication type:
- Article
5
Parallelization of four-component calculations. II. Symmetry-driven parallelization of the 4-Spinor CCSD algorithm.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 754
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- Publication type:
- Article
6
Radial quadrature for multiexponential integrands.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 732
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- Publication type:
- Article
7
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 714
- By:
- Publication type:
- Article
8
Binding of proteins to the minor groove of DNA: What are the structural and energetic determinants for kinking a basepair step?
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 682
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- Publication type:
- Article
9
Statistical analysis of the estimation of distance measures.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 786
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- Publication type:
- Article
10
Dependence of the rate constants on the treatment of internal rotation modes: The reaction OH + CH<sub>3</sub>SH → CH<sub>3</sub>S + H<sub>2</sub>O as an example.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 701
- By:
- Publication type:
- Article
11
A box-counting-based algorithm for computing Shannon entropy in molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 707
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- Publication type:
- Article
12
Geometry optimization with QM/MM, ONIOM, and other combined methods. I. Microiterations and constraints.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 760
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- Publication type:
- Article
13
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 669
- By:
- Publication type:
- Article
14
Mechanistic insights into oxidosqualene cyclizations through homology modeling.
- Published in:
- Journal of Computational Chemistry, 2003, v. 24, n. 6, p. 741
- By:
- Publication type:
- Article