Model Simulations of the Thermal Dissociation of the TIK(H+)2 Tripeptide: Mechanisms and Kinetic Parameters

Direct dynamics simulations, utilizing the RM1 semiempirical electronic structure theory, were performed to study the thermal dissociation of the doubly protonated tripeptide threonine–isoleucine–lysine ion, TIK­(H+)2, for temperatures of 1250–2500 K, corresponding to classical energies of 1778–3556...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-10, Vol.120 (42), p.8211-8227
Main Authors: Homayoon, Zahra, Pratihar, Subha, Dratz, Edward, Snider, Ross, Spezia, Riccardo, Barnes, George L, Macaluso, Veronica, Martin Somer, Ana, Hase, William L
Format: Article
Language:English
Subjects:
Chemical Physics
Physics
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