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Transition path sampling study of classical rate-promoting vibrations.

Dimitri Antoniou¹, Mohammad Ramin Abolfath, Steven D Schwartz

¹Department of Biophysics, Albert Einstein College of Medicine, Bronx, New York 10461, USA.

The Journal of Chemical Physics

|September 28, 2004

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Quantum tunneling in enzymatic proton transfer reactions is influenced by "rate-promoting" vibrations. Classical simulations reveal complex dynamics, with an optimal vibration frequency enhancing reaction rates.

Area of Science:

Biochemistry
Chemical Physics
Quantum Mechanics

Background:

Enzymatic proton transfer reactions often involve quantum tunneling.
A "rate-promoting" vibration hypothesis suggests proximity enhancement between donors and acceptors increases reaction rates.
Previous studies have not explored this effect in classical systems.

Purpose of the Study:

To investigate the role of rate-promoting vibrations in classical systems.
To understand the dynamical behavior of these reactions beyond transition state theory.

Main Methods:

Utilized transition path sampling to simulate the classical equivalent of these reactions.
Analyzed the complex dynamical behavior arising from promoting vibrations.

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Main Results:

Classical systems exhibit complicated dynamics not fully explained by transition state theory.
Slow vibrations can cause trajectories to overshoot the saddle point.
Fast oscillations limit reactant interaction time in low-barrier regions.
A balance between these effects leads to an optimal frequency for rate enhancement.

Conclusions:

The frequency of rate-promoting vibrations critically influences enzymatic reaction rates.
Transition path sampling provides insights into complex dynamics beyond classical approximations.
An intermediate vibration frequency is optimal for maximizing reaction rates in these systems.