Conformational Solvation Studies of LIGNOLs with Molecular Dynamics and Conductor-Like Screening Model

Conformational Solvation Studies of LIGNOLs with Molecular Dynamics and Conductor-Like Screening Model

Molecular dynamics (MD) simulations were performed on sterically hindered -conidendrin-based chiral 1,4-diols (LIGNOLs) from the naturally occurring lignan hydroxymatairesinol (HMR) using the GROMACS software. The aim of this study was to explore the conformational behaviour of the LIGNOLs in aqueou...

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Bibliographic Details
Main Authors: Thomas Sandberg, Patrik Eklund, Matti Hotokka
Format: Article
Language:English
Published: MDPI AG 2012-08-01
Series:International Journal of Molecular Sciences
Subjects:
conformation
chiral 1,4-diol
lignan
LIGNOL
molecular dynamics
GROMACS
COSMO
Online Access:http://www.mdpi.com/1422-0067/13/8/9845

Internet

http://www.mdpi.com/1422-0067/13/8/9845

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