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Title: On the fragmentation of biomolecules: Fragmentation of alanine dipeptide along the polypeptide chain

Abstract

The interaction potential between amino acids in alanine dipeptide has been studied for the first time taking into account exact molecular geometry. Ab initio calculation has been performed in the framework of density functional theory taking into account all electrons in the system. The fragmentation of dipeptide along the polypeptide chain, as well as the interaction between alanines, has been considered. The energy of the system has been analyzed as a function of the distance between fragments for all possible dipeptide fragmentation channels. Analysis of the energy barriers makes it possible to estimate the characteristic fragmentation times and to determine the degree of applicability of classical electrodynamics for describing the system energy.

Authors:
;  [1];  [2]
  1. Russian Academy of Sciences, Ioffe Physicotechnical Institute (Russian Federation)
  2. Johann Wolfgang Goethe University, Frankfurt Institute for Advanced Studied (Germany)
Publication Date:
OSTI Identifier:
21067633
Resource Type:
Journal Article
Journal Name:
Journal of Experimental and Theoretical Physics
Additional Journal Information:
Journal Volume: 103; Journal Issue: 3; Other Information: DOI: 10.1134/S1063776106090160; Copyright (c) 2006 Nauka/Interperiodica; Article Copyright (c) 2006 Pleiades Publishing, Inc; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1063-7761
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ALANINES; DENSITY FUNCTIONAL METHOD; ELECTRODYNAMICS; ELECTRONS; FRAGMENTATION; POLYPEPTIDES

Citation Formats

Solov'yov, I. A., E-mail: solovyov@fias.uni-frankfurt.de, Yakubovich, A V, Solov'yov, A V, and Greiner, W. On the fragmentation of biomolecules: Fragmentation of alanine dipeptide along the polypeptide chain. United States: N. p., 2006. Web. doi:10.1134/S1063776106090160.
Solov'yov, I. A., E-mail: solovyov@fias.uni-frankfurt.de, Yakubovich, A V, Solov'yov, A V, & Greiner, W. On the fragmentation of biomolecules: Fragmentation of alanine dipeptide along the polypeptide chain. United States. https://doi.org/10.1134/S1063776106090160
Solov'yov, I. A., E-mail: solovyov@fias.uni-frankfurt.de, Yakubovich, A V, Solov'yov, A V, and Greiner, W. 2006. "On the fragmentation of biomolecules: Fragmentation of alanine dipeptide along the polypeptide chain". United States. https://doi.org/10.1134/S1063776106090160.
@article{osti_21067633,
title = {On the fragmentation of biomolecules: Fragmentation of alanine dipeptide along the polypeptide chain},
author = {Solov'yov, I. A., E-mail: solovyov@fias.uni-frankfurt.de and Yakubovich, A V and Solov'yov, A V and Greiner, W},
abstractNote = {The interaction potential between amino acids in alanine dipeptide has been studied for the first time taking into account exact molecular geometry. Ab initio calculation has been performed in the framework of density functional theory taking into account all electrons in the system. The fragmentation of dipeptide along the polypeptide chain, as well as the interaction between alanines, has been considered. The energy of the system has been analyzed as a function of the distance between fragments for all possible dipeptide fragmentation channels. Analysis of the energy barriers makes it possible to estimate the characteristic fragmentation times and to determine the degree of applicability of classical electrodynamics for describing the system energy.},
doi = {10.1134/S1063776106090160},
url = {https://www.osti.gov/biblio/21067633}, journal = {Journal of Experimental and Theoretical Physics},
issn = {1063-7761},
number = 3,
volume = 103,
place = {United States},
year = {Fri Sep 15 00:00:00 EDT 2006},
month = {Fri Sep 15 00:00:00 EDT 2006}
}