Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 308
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2004 AND VI 25 AND IP 2
Results: 15
1
2
Theoretical study on the excited states of psoralen compounds bonded to a thymine residue.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 179
- By:
- Publication type:
- Article
3
Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 265
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- Publication type:
- Article
4
Comparison of localization and delocalization indices obtained with HartreeFock and conventional correlated methods: Effect of Coulomb correlation.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 309
- By:
- Publication type:
- Article
5
Converging free energy estimates: MM-PB(GB)SA studies on the proteinprotein complex RasRaf.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 238
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- Publication type:
- Article
6
Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2'-azido-2'-deoxyribonucleoside 5'-diphosphates.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 227
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- Publication type:
- Article
7
Characterization of dynamics and reactivities of solvated ions by ab initio simulations.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 211
- By:
- Publication type:
- Article
8
A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C<sub>2</sub>H<sub>5</sub>O → CH<sub>2</sub>O + CH<sub>3</sub>.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 218
- By:
- Publication type:
- Article
9
Computational study of conformational preferences of thioamide-containing azaglycine peptides.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 169
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- Publication type:
- Article
10
On the flexibility of β-peptides.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 285
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- Publication type:
- Article
11
Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 189
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- Publication type:
- Article
12
Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investigation
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 160
- By:
- Publication type:
- Article
13
TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 153
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- Publication type:
- Article
14
Density functional investigation of reaction of borohydride cation BH<sub>2</sub><sup>+</sup> with propylene.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 258
- By:
- Publication type:
- Article
15
Direct dynamic study on the hydrogen abstraction reaction CH<sub>3</sub>CN + OH → CH<sub>2</sub>CN + H<sub>2</sub>O.
- Published in:
- Journal of Computational Chemistry, 2004, v. 25, n. 2, p. 251
- By:
- Publication type:
- Article