Molecular dynamics simulation of the terfenadine monomer and dimer, including solvent effects

In this work we address the problem of multiple hydrogen-bonded flexible systems, using a computationally unexpensive approach. We have conducted a molecular dynamics study involving the terfenadine molecule in a systematic approach to the gas phase monomer and dimer, and the solvated counterparts....

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Bibliographic Details
Published inMolecular physics Vol. 101; no. 6; pp. 871 - 879
Main Authors SOUSA, A. F., CANOTILHO, J., PAIS, A. A. C. C., LEITÃO, M. L. P., REDINHA, J. S.
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 20.03.2003
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ISSN0026-8976
1362-3028
DOI10.1080/0026897031000075688

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Summary:In this work we address the problem of multiple hydrogen-bonded flexible systems, using a computationally unexpensive approach. We have conducted a molecular dynamics study involving the terfenadine molecule in a systematic approach to the gas phase monomer and dimer, and the solvated counterparts. Several site specific solute-solute and solute-solvent interactions were studied. The complexes formed were subject to a systematic characterization. The solvents tested affect intra and intermolecular bonds differently. Solvation decreases the extent of dimerization but site-specificity in intermolecular bonding is emphasized.
ISSN:0026-8976
1362-3028
DOI:10.1080/0026897031000075688