Reaction coordinates of biomolecular isomerization

Autor(en)

Peter G Bolhuis, Christoph Dellago, David Chandler

Abstrakt

Transition path sampling has been applied to the molecular dynamics of the alanine dipeptide in vacuum and in aqueous solution. The analysis shows that more degrees of freedom than the traditional dihedral angles, f and ?, are necessary to describe the reaction coordinates for isomerization of this molecule. In vacuum, an additional dihedral angle is identified as significant. In solution, solvent variables are shown to play a significant role, and this role appears to be more specific than can be captured by friction models. Implications for larger molecules are discussed.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

University of Amsterdam (UvA), University of California, Berkeley

Journal

Proceedings of the National Academy of Sciences of the United States of America (PNAS)

Band

97

Seiten

5877-5882

Anzahl der Seiten

6

ISSN

0027-8424

DOI

https://doi.org/10.1073/pnas.100127697

Publikationsdatum

2000

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/ae55170e-8c06-48f6-ba96-7389d7ee4841