- Tytuł:
- Studies of trans- and cis-xylomollin molecular structures using molecular dynamics simulations
- Autorzy:
- Mahboub, R.
- Powiązania:
- https://bibliotekanauki.pl/articles/411704.pdf
- Data publikacji:
- 2012
- Wydawca:
- Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
- Tematy:
-
xylomolin
irydoid
dynamika molekularna
xylomollin
trans-fused iridoid
modeling structure
molecular dynamic - Opis:
- The present work describes the comparative study of the trans- and the cis-xylomollin structures. We have determined the two bridgehead H5 and H9 configurations using simulation calculations for both trans- and cis- distereoisomers. Molecular Dynamic (MD) simulations of the trans- and cis- xylomollin were performed with an efficient program. The geometries, interaction energies, bonds, angles, and the Van der Waals (VDW) interactions were carried out in solution and gas phases. This comparative study shows that the trans-xylomollin acquires the high configuration energy under the AMBER field using MD method. This molecule reaches its high stable configuration state in solution environment. Our MD simulation results are goods and in agreement with those of literature.
- Źródło:
-
International Letters of Chemistry, Physics and Astronomy; 2012, 5; 46-58
2299-3843 - Pojawia się w:
- International Letters of Chemistry, Physics and Astronomy
- Dostawca treści:
- Biblioteka Nauki
Artykuł