Conformational Analysis of Hydroxymatairesinol in Aqueous Solution With Molecular Dynamics

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    Abstract

    Molecular dynamics simulations were performed on the naturally occuring lignan hydroxymatairesinol (HMR) using the GROMACS software. The aim of this study was to explore the conformational behavior of HMR in aqueous solution adopting the TIP4P model. The topology of HMR was constructed by hand and HMR was modeled with the OPLS-AA force field implemented in GROMACS. The five torsional angles in HMR were properly analyzed during the simulations. Correlations through certain patterns were observed between the angles. The determining property for the conformation preferred in aqueous solution was found to be the dipole moment and not the lowest energy in g-as phase. The solvation effects on HMR was also studied by quantum chemical calculations applying the COnductorlike Screening MOdel (COSMO), the results of which were compared with results from a previous study using the Polarized Continuum Model (PCM). In the present work, COSMO was found to give more credible relative energies than PCM. (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2666-2673, 2009
    Original languageUndefined/Unknown
    Pages (from-to)2666–2673
    Number of pages8
    JournalJournal of Computational Chemistry
    Volume30
    Issue number16
    DOIs
    Publication statusPublished - 2009
    MoE publication typeA1 Journal article-refereed

    Keywords

    • conformation
    • COSMO
    • GROMACS
    • hydroxymatairesinol
    • molecular dynamics

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