Recyclization rate of a photocleaved peptide from multiscale simulation

Journal of the American Chemical Society
Harald NieberNikos L Doltsinis

Abstract

Unprecedented insight into the phototriggered unfolding of a polypeptide has been gained from a multiscale simulation connecting nonadiabatic ab initio molecular dynamics to classical molecular dynamics in a three-stage manner. An intramolecular H-transfer mechanism that saturates one of the S. radicals of the cleaved S-S bridge and thus prevents recyclization has been observed. This chemical quenching mechanism may be the key to resolving the controversy surrounding the S-S reformation rates.

References

Apr 17, 2002·Physical Review Letters·Nikos L Doltsinis, Dominik Marx
Dec 20, 2003·Nature·Christopher M Dobson
Jun 27, 2006·Nature·Mourad SadqiVictor Muñoz
Sep 4, 2007·The Journal of Physical Chemistry. B·Christoph KolanoPeter Hamm
Oct 15, 2008·Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics·Marcus BöckmannDominik Marx
Nov 26, 2009·The Journal of Physical Chemistry. a·Marcus BöckmannDominik Marx
Sep 1, 2007·Journal of Chemical Theory and Computation·Marcus BöckmannDominik Marx

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Citations

Dec 20, 2012·The Journal of Chemical Physics·Marcus BöckmannDominik Marx
Aug 26, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Artur NenovMarco Garavelli
Apr 30, 2013·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Basile F E CurchodIvano Tavernelli
Mar 22, 2013·The Journal of Physical Chemistry. B·Fee LiWolfram Sander
Sep 21, 2011·The Journal of Physical Chemistry. a·Ganglong Cui, Weihai Fang
Nov 28, 2012·The Journal of Physical Chemistry. B·Tiantian JiaoWeihai Fang

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