A stationary-wave model of enzyme catalysis

✍ Scribed by Carlo Canepa

• Publisher: John Wiley and Sons
• Year: 2009
• Tongue: English
• Weight: 648 KB
• Volume: 31
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21264

✦ Synopsis

Abstract

An expression for the external force driving a system of two coupled oscillators in the condensed phase was derived in the frame of the Debye theory of solids. The time dependence and amplitude of the force is determined by the size of the cell embedding the coupled oscillators and its Debye temperature (θ__~D~). The dynamics of the driven system of oscillators were followed in the two regimes of (a) low θ~D~__ and cell diameter, as a model of liquid water, and (b) large θ__~D~__ and cell diameter, as a model of the core of a protein. The response in potential energy of the reference oscillator was computed for all possible values of the internal parameters of the system under investigation. For protein cores, the region in the parameter space of high maximum potential energy of the reference oscillator is considerably extended with respect to the corresponding simulation for water. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010