Results: 10
Ab initio calculation of structures and properties of halogenated general anesthetics: halothane and sevoflurane.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 802, doi. 10.1002/jcc.1044
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- Article
Reassociation of fragments using multicentered multipolar expansions: peptide junction treatments to investigate electrostatic properties of proteins.
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- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 689, doi. 10.1002/jcc.1037
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- Article
DOIT: a program to calculate thermal rate constants and mode-specific tunneling splittings directly from quantum-chemical calculations.
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- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 787, doi. 10.1002/jcc.1043
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- Article
Evaluation of a knowledge-based potential of mean force for scoring docked protein-ligand complexes.
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- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 673, doi. 10.1002/jcc.1036
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- Article
On the effect of the BSSE on intermolecular potential energy surfaces. Comparison of a priori and a posteriori BSSE correction schemes.
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- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 765, doi. 10.1002/jcc.1042
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- Article
Multiscale fast summation of long-range charge and dipolar interactions.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 717, doi. 10.1002/jcc.1039
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- Article
Semiempirical implementation of strictly localized geminals for analysis of molecular electronic structure.
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- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 752, doi. 10.1002/jcc.1041
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- Article
On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states.
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- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 803, doi. 10.1002/jcc.1045
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- Article
Intramolecular interactions and intramolecular hydrogen bonding in conformers of gaseous glycine.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 702, doi. 10.1002/jcc.1038
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- Publication type:
- Article
Peptide models XXXI. Conformational properties of hydrophobic residues shaping the core of proteins. An ab initio study of N-formyl- L-valinamide and N-formyl- L-phenylalaninamide.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 7, p. 732, doi. 10.1002/jcc.1040
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- Article