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

Ilia Solov'yov, Alexander Yakubovich, Andrey Solov'yov, Walter Greiner

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

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.
OriginalsprogRussisk
TidsskriftJournal of Experimental and Theoretical Physics
Vol/bind103
Sider (fra-til)463-471
ISSN1063-7761
StatusUdgivet - 2006

Citer dette

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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.",
author = "Ilia Solov'yov and Alexander Yakubovich and Andrey Solov'yov and Walter Greiner",
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On the fragmentation of biomolecules: fragmentation of alanine dipeptide along the polypeptide chain. / Solov'yov, Ilia; Yakubovich, Alexander; Solov'yov, Andrey; Greiner, Walter.

I: Journal of Experimental and Theoretical Physics, Bind 103, 2006, s. 463-471.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - On the fragmentation of biomolecules: fragmentation of alanine dipeptide along the polypeptide chain

AU - Solov'yov, Ilia

AU - Yakubovich, Alexander

AU - Solov'yov, Andrey

AU - Greiner, Walter

PY - 2006

Y1 - 2006

N2 - 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.

AB - 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.

M3 - Tidsskriftartikel

VL - 103

SP - 463

EP - 471

JO - Journal of Experimental and Theoretical Physics

JF - Journal of Experimental and Theoretical Physics

SN - 1063-7761

ER -