Transition State Theory and Molecular Dynamics on Condensation/Evaporation Coefficients.
نویسندگان
چکیده
منابع مشابه
Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events
Classical transition state theory ~TST! provides the rigorous basis for the application of molecular dynamics ~MD! to infrequent events, i.e., reactions that are slow due to a high energy barrier. The TST rate is simply the equilibrium flux through a surface that divides reactants from products. In order to apply MD to infrequent events, corrections to the TST rate that account for recrossings ...
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Putative transition-state ensemble (TSE) conformations of src SH3 were identified by monitoring the deviation from the experimental phi values along molecular dynamics (MD) simulations of unfolding. Sixty MD trajectories (for a total of about 7 micros) were then started from the putative TSE. About one-half of the 60 runs reached the folded state while unfolding was observed in the remaining ha...
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ژورنال
عنوان ژورنال: TRANSACTIONS OF THE JAPAN SOCIETY OF MECHANICAL ENGINEERS Series B
سال: 2001
ISSN: 0387-5016,1884-8346
DOI: 10.1299/kikaib.67.1041