Non-Boltzmann rate distributions in stochastically gated reactions

Article Abstract:

A new mechanism for binding selectivity arising from conformational gating in acetylcholinesterase (AChe)(super 4) is reported. The rates of the gated reactions are studied if they obey the Boltzmann distribution characteristic of the underlying gate fluctuations. The system is considered as a reactive screen screened from an initial distribution of substrates by a gate to answer the question. The results show that the ratio of rates for a stochastically gated diffusion-influenced reaction cannot be simply connected to the Boltzmann distribution of the gate.

Analysis, Molecular dynamics, Brownian motion, Acetylcholinesterase

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Theoretical studies of the electrocyclic reaction mechanisms of hexatriene to cyclohexadiene

Article Abstract:

Ab initio molecular orbital methods were used in calculating the potential energy surfaces for electrocyclic reactions of hexa-1,3,5-triene. The transition states of two electrocyclic reaction pathways, namely conrotatory and disrotatory, for hexa-1,3,5-triene were obtained. Both transition states were a true transition state. The transition state of the disrotatory pathway was about 11 kcal/mol lower in energy than that of the conrotatory pathway.

Electrochemistry, Molecular orbitals

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