Results: 11
Molecular mechanics and dynamics of biomolecules using a solvent continuum model.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1830, doi. 10.1002/jcc.1134
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- Article
A new program for optimizing periodic boundary models of solvated biomolecules (PBCAID).
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1843, doi. 10.1002/jcc.1135
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- Article
Direct hydride transfer in the reaction mechanism of quinoprotein alcohol dehydrogenases: a quantum mechanical investigation.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1732, doi. 10.1002/jcc.1128
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- Article
Viabilty of atomistic potentials for thermodynamic properties of carbon dioxide at low temperatures.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1772, doi. 10.1002/jcc.1130
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- Article
Molecular dynamics simulation of thymine glycol-lesioned DNA reveals specific hydration at the lesion.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1723, doi. 10.1002/jcc.1127
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- Publication type:
- Article
Derivation of class II force fields. VIII. Derivation of a general quantum mechanical force field for organic compounds.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1782, doi. 10.1002/jcc.1131
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- Article
Conformational analysis of the HIV-1 virus reverse transcriptase nonnucleoside inhibitors: TIBO and nevirapine.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1817, doi. 10.1002/jcc.1133
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- Article
Effective atom volumes for implicit solvent models: comparison between Voronoi volumes and minimum fluctuation volumes.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1857, doi. 10.1002/jcc.1137
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- Publication type:
- Article
EQUIPATH-an equilibrial path tracing routine for the use with the program package GAUSSIAN94.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1801, doi. 10.1002/jcc.1132
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- Publication type:
- Article
Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum-chemical descriptors.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1851, doi. 10.1002/jcc.1136
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- Publication type:
- Article
EUDOC: a computer program for identification of drug interaction sites in macromolecules and drug leads from chemical databases.
- Published in:
- Journal of Computational Chemistry, 2001, v. 22, n. 15, p. 1750, doi. 10.1002/jcc.1129
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- Article