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| Titel: |
Molecular dynamics simulations of ubiquinone; a survey over torsional potentials and hydrogen bonds |
| Auteur: |
NILSSON, J.ARVID LYUBARTSEV, ALEXANDER ERIKSSON, LEIF A. LAAKSONEN, AATTO |
| Verschenen in: |
Molecular physics |
| Paginering: | Jaargang 99 (2001) nr. 21 pagina's 1795-1804 |
| Jaar: |
2001-11-10 |
| Inhoud: |
Molecular dynamics simulations, both classical and Car-Parrinello, have been carried out to investigate ubiquinone (UQ), a proton mediator in both oxidative and photo-phosphorylation. The main objectives have been to follow the dynamics of methoxy groups, conformation of the tail with respect to the ring, hydration and hydrogen bond structure around UQ. The methoxy groups are found to be able to rotate fairly freely. The tail in both UQ and UQ- is approximately perpendicular to the ring plane. Only weak hydrogen bonds are formed between the neutral form of ubiquinone and water molecules in the solvent, while the anionic form shows a distinct solute-solvent hydrogen bond structure. We also conclude that anionic UQ can be accurately modelled by molecular mechanics methods, but the conformation of the methoxy groups in neutral UQ can hardly be properly modelled using a standard force field. |
| Uitgever: |
Taylor & Francis |
| Bronbestand: |
Elektronische Wetenschappelijke Tijdschriften |
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