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Nanni, Luca
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Agriculture, Biological Sciences & Forestry Biochemistry, Genetics & Molecular Biology Chemistry Materials Science & Nanotechnology Physics

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Dynamics of proton tunneling in Hydrogen-Bonded systems through Green's function formalism Nanni, Luca
Journal of Natural Sciences and Mathematics Research Vol. 10 No. 1 (2024): June
Publisher : Faculty of Science and Technology, Universitas Islam Negeri Walisongo Semarang

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Abstract

This study proposes a new theoretical model based on Green's function formalism for studying proton tunneling via hydrogen bonding. This approach allows calculating the tunneling probability and the tunneling energy that proton transfer occurs along a given path inferred a priori. The method is extended to multiple protons tunneling, characterizing the behaviour of some biological molecules. Specifically, the cases of the proton transfer in the Fujicurin A molecule and the double proton tunneling in the Guanine-Cytosine base-pair are investigated. The new approach is an alternative to those present in the literature. It allows straightforwardly predicting the mechanisms of intramolecular and intermolecular proton transfers involving the rearrangement of conjugated electrons.
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