Transition path sampling study of classical rate-promoting vibrations.

Transition path sampling study of classical rate-promoting vibrations. Research Abstract Details 

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Transition path sampling study of classical rate-promoting vibrations. Abstract Text:

Dimitri Antoniou,Mohammad Ramin Abolfath,Steven D Schwartz,

It is now widely accepted that there is a class of enzymatic proton transfer reactions, which proceed through quantum tunneling. In a series of papers we have argued that some experimental features of these reactions can be explained by assuming the presence of a "rate-promoting" vibration which brings donor and acceptor closer together, thus leading to rate enhancement. There has never been a study of this effect for classical systems. We used transition path sampling to study the equivalent classical problem and found a complicated dynamical behavior that cannot be captured by transition state theory. Slow promoting vibrations lead to reactive trajectories that overshoot the saddle point, but on the other hand the short period of fast oscillations allows the reactants to stay only briefly in a low-barrier regime. There is a competition between these effects, which results to an intermediate value for the frequency of the rate-promoting vibration that is optimal for enhancing the rate.

Transition path sampling study of classical rate-promoting vibrations. Publishing Authors By Initials

D Antoniou,MR Abolfath,SD Schwartz,

For similar biomechanics: vibration research abstracts see: biomechanics: vibration research

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Transition path sampling study of classical rate-promoting vibrations. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: The Journal of chemical physics

VOLUME: 121

Page Numbers: 6442-7

Journal Abbreviation:

ISSN: 0021-9606

DAY: 1

MONTH: Oct

YEAR: 2004

Transition path sampling study of classical rate-promoting vibrations. Information

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LANGUAGE: eng

NlmUniqueID: 375360

Transition path sampling study of classical rate-promoting vibrations. Keywords Mesh Terms:

KEYWORDS: Vibration

MESH TERMS: chemistry

Chemical & Substance for Abstract: Transition path sampling study of classical rate-promoting vibrations. Information

Substance Name: Enzymes

Registry Number: 0

Grant and Affiliation Information for Transition path sampling study of classical rate-promoting vibrations.

AFFILIATION: Department of Biophysics, Albert Einstein College of Medicine, Bronx, New York 10461, USA.

Country: United States

AGENCY: United States NIGMS

GRANT: GM068036

ACRONYM: GM

MEDLINETA: J Chem Phys

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