Conformational Solvation Studies of LIGNOLs with Molecular Dynamics and Conductor-Like Screening Model
نویسندگان
چکیده
منابع مشابه
Conformational Solvation Studies of LIGNOLs with Molecular Dynamics and Conductor-Like Screening Model
Molecular dynamics (MD) simulations were performed on sterically hindered α-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 aqueous solution adopting the TIP4P model. The topologies of the LIGNOLs were constructed manually and...
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ژورنال
عنوان ژورنال: International Journal of Molecular Sciences
سال: 2012
ISSN: 1422-0067
DOI: 10.3390/ijms13089845