Proton transfer in adenine-thymine radical cation embedded in B-form DNA

Colin Kinz-Thompson; Esther Conwell

doi:10.1021/jz100214h

Proton transfer in adenine-thymine radical cation embedded in B-form DNA

Colin Kinz-Thompson, Esther Conwell

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

21 Scopus citations

Abstract

On the basis of pK_a measurements, it has been predicted that proton transfer will not occur in the radical cation of the A/T base pair (A: adenine, T: thymine). Testing this prediction, we have performed simulations as a function of time on an A/T oligomer missing one electron, in solution, using the code CP2K. We find that proton transfer occurs rapidly at temperatures below room temperature. We suggest that the difference in behavior of (A/T) ⁺ from that predicted on the basis of pK_a measurements is the effect of hydration. Hydration also appears to have effects not previously considered on hole motion in solution.

Original language	English (US)
Pages (from-to)	1403-1407
Number of pages	5
Journal	Journal of Physical Chemistry Letters
Volume	1
Issue number	9
DOIs	https://doi.org/10.1021/jz100214h
State	Published - May 6 2010
Externally published	Yes

All Science Journal Classification (ASJC) codes

Materials Science(all)
Physical and Theoretical Chemistry

Keywords

Biophysical Chemistry

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10.1021/jz100214h

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abstract = "On the basis of pKa measurements, it has been predicted that proton transfer will not occur in the radical cation of the A/T base pair (A: adenine, T: thymine). Testing this prediction, we have performed simulations as a function of time on an A/T oligomer missing one electron, in solution, using the code CP2K. We find that proton transfer occurs rapidly at temperatures below room temperature. We suggest that the difference in behavior of (A/T) + from that predicted on the basis of pKa measurements is the effect of hydration. Hydration also appears to have effects not previously considered on hole motion in solution.",

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author = "Colin Kinz-Thompson and Esther Conwell",

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AU - Conwell, Esther

PY - 2010/5/6

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N2 - On the basis of pKa measurements, it has been predicted that proton transfer will not occur in the radical cation of the A/T base pair (A: adenine, T: thymine). Testing this prediction, we have performed simulations as a function of time on an A/T oligomer missing one electron, in solution, using the code CP2K. We find that proton transfer occurs rapidly at temperatures below room temperature. We suggest that the difference in behavior of (A/T) + from that predicted on the basis of pKa measurements is the effect of hydration. Hydration also appears to have effects not previously considered on hole motion in solution.

AB - On the basis of pKa measurements, it has been predicted that proton transfer will not occur in the radical cation of the A/T base pair (A: adenine, T: thymine). Testing this prediction, we have performed simulations as a function of time on an A/T oligomer missing one electron, in solution, using the code CP2K. We find that proton transfer occurs rapidly at temperatures below room temperature. We suggest that the difference in behavior of (A/T) + from that predicted on the basis of pKa measurements is the effect of hydration. Hydration also appears to have effects not previously considered on hole motion in solution.

KW - Biophysical Chemistry

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JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

SN - 1948-7185

IS - 9

ER -

Proton transfer in adenine-thymine radical cation embedded in B-form DNA

Abstract

All Science Journal Classification (ASJC) codes

Keywords

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