Proton transfer studies in CGC+ assembly

Michał Zabicki; Ewa Gudowska-Nowak; Sighart F. Fischer

doi:10.1016/j.physleta.2009.10.010

Proton transfer studies in CGC+ assembly

Michał Zabicki, Ewa Gudowska-Nowak, Sighart F. Fischer

Chair of Theoretical Biophysics - Biomolecular Dynamics

Jagiellonian University

Research output: Contribution to journal › Article › peer-review

1 Scopus citations

Abstract

We have designed and analyzed a molecular model of a generic triple helix DNA base structure - the cytosine-guanine-cytosine (CGC+) assembly. The complex has been investigated for the ability of a concerted proton transfer from cytosine to guanine. Ab initio calculations have been preformed using Unrestricted Hartree-Fock (UHF) method with 6-31G^*+ basis set. In order to determine possible reaction paths, the potential map has been constructed pointing the most stable configuration for the process to occur. Based on this observation, we have estimated a transmission coefficient for the transfer and found no support for a concerted motion. The effect of fluctuations of the barrier height on the kinetics is also discussed.

Original language	English
Pages (from-to)	50-54
Number of pages	5
Journal	Physics Letters, Section A: General, Atomic and Solid State Physics
Volume	374
Issue number	1
DOIs	https://doi.org/10.1016/j.physleta.2009.10.010
State	Published - 14 Dec 2009

Keywords

DNA
Proton transfer
Reaction rate
Transmission coefficient

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10.1016/j.physleta.2009.10.010

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title = "Proton transfer studies in CGC+ assembly",

abstract = "We have designed and analyzed a molecular model of a generic triple helix DNA base structure - the cytosine-guanine-cytosine (CGC+) assembly. The complex has been investigated for the ability of a concerted proton transfer from cytosine to guanine. Ab initio calculations have been preformed using Unrestricted Hartree-Fock (UHF) method with 6-31G*+ basis set. In order to determine possible reaction paths, the potential map has been constructed pointing the most stable configuration for the process to occur. Based on this observation, we have estimated a transmission coefficient for the transfer and found no support for a concerted motion. The effect of fluctuations of the barrier height on the kinetics is also discussed.",

keywords = "DNA, Proton transfer, Reaction rate, Transmission coefficient",

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note = "Funding Information: This project has been supported by the Marie Curie TOK COCOS grant ( 6th EU Framework Program under Contract No. MTKD-CT-2004-517186 ).",

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AU - Zabicki, Michał

AU - Gudowska-Nowak, Ewa

AU - Fischer, Sighart F.

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Y1 - 2009/12/14

N2 - We have designed and analyzed a molecular model of a generic triple helix DNA base structure - the cytosine-guanine-cytosine (CGC+) assembly. The complex has been investigated for the ability of a concerted proton transfer from cytosine to guanine. Ab initio calculations have been preformed using Unrestricted Hartree-Fock (UHF) method with 6-31G*+ basis set. In order to determine possible reaction paths, the potential map has been constructed pointing the most stable configuration for the process to occur. Based on this observation, we have estimated a transmission coefficient for the transfer and found no support for a concerted motion. The effect of fluctuations of the barrier height on the kinetics is also discussed.

AB - We have designed and analyzed a molecular model of a generic triple helix DNA base structure - the cytosine-guanine-cytosine (CGC+) assembly. The complex has been investigated for the ability of a concerted proton transfer from cytosine to guanine. Ab initio calculations have been preformed using Unrestricted Hartree-Fock (UHF) method with 6-31G*+ basis set. In order to determine possible reaction paths, the potential map has been constructed pointing the most stable configuration for the process to occur. Based on this observation, we have estimated a transmission coefficient for the transfer and found no support for a concerted motion. The effect of fluctuations of the barrier height on the kinetics is also discussed.

KW - DNA

KW - Proton transfer

KW - Reaction rate

KW - Transmission coefficient

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JO - Physics Letters, Section A: General, Atomic and Solid State Physics

JF - Physics Letters, Section A: General, Atomic and Solid State Physics

IS - 1

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Proton transfer studies in CGC+ assembly

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Keywords

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