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Solvating, manipulating, damaging, and repairing DNA in a computer
Örebro University, Department of Natural Sciences. (Biophysical Chemistry)
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2007 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 107, no 2, p. 279-291Article in journal (Refereed) Published
Abstract [en]

This work highlights four different topics in modeling of DNA: (i) the importance of water and ions together with the structure and function of DNA; the hydration structure around the ions appears to be the determining factor in the ion coordination to DNA, as demonstrated in the results of our MD simulations; (ii) how MD simulations can be used to simulate single molecule manipulation experiments as a complement to reveal the structural dynamics of the studied biomolecules; (iii) how damaged DNA can be studied in computer simulations; and (iv) how repair of damaged DNA can be studied theoretically.

Place, publisher, year, edition, pages
New York: Wiley , 2007. Vol. 107, no 2, p. 279-291
Keywords [en]
computer simulations, quantum chemistry, DNA, lesioned DNA, enzymatic reactions
National Category
Theoretical Chemistry Natural Sciences Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-4099DOI: 10.1002/qua.21191OAI: oai:DiVA.org:oru-4099DiVA, id: diva2:138398
Available from: 2007-11-01 Created: 2007-11-01 Last updated: 2017-12-14Bibliographically approved

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Eriksson, Leif A.

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