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Proton catalyzed hy...
Proton catalyzed hydrolytic deamination of cytosine : a computational study
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Labet, Vanessa (författare)
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Grand, André (författare)
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Morell, Christophe (författare)
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Cadet, Jean (författare)
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- Eriksson, Leif A. (författare)
- Örebro universitet,Institutionen för naturvetenskap,Biophysical Chemistry
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(creator_code:org_t)
- 2008-02-26
- 2008
- Engelska.
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Ingår i: Theoretical Chemistry accounts. - Berlin Heidelberg : Springer. - 1432-881X .- 1432-2234. ; 120:4-6, s. 429-435
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Two pathways involving proton catalyzed hydrolytic deamination of cytosine (to uracil) are investigated at the PCM-corrected B3LYP/6-311G(d,p) level of theory, in the presence of an additional catalyzing water molecule. It is concluded that the pathway involving initial protonation at nitrogen in position 3 of the ring, followed by water addition at C4 and proton transfer to the amino group, is a likely route to hydrolytic deamination. The rate determining step is the addition of water to the cytosine, with a calculated free energy barrier in aqueous solution of G==140 kJ/mol. The current mechanism provides a lower barrier to deamination than previous work based on OH− catalyzed reactions, and lies closer to the experimental barrier derived from rate constants (Ea = 117 ± 4kJ/mol).
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Cytosine · Hydrolytic deamination · B3LYP ·Mutation · DNA
- NATURAL SCIENCES
- NATURVETENSKAP
- Theoretical chemistry
- Teoretisk kemi
- Chemistry
- Kemi
- kemi
- Chemistry
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- art (ämneskategori)
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