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Article: Hole size and energetics in double helical DNA: Competition between quantum delocalization and solvation localization

TitleHole size and energetics in double helical DNA: Competition between quantum delocalization and solvation localization
Authors
Issue Date2002
PublisherAmerican Chemical Society. The Journal's web site is located at http://www.pubs.acs.org/jpcb
Citation
Journal Of Physical Chemistry B, 2002, v. 106 n. 1, p. 7-10 How to Cite?
AbstractThe transition between single step long-range tunneling and multistep hopping transport in DNA electron transfer depends on a myriad of factors including sequence, distance, conformation, solvation and, consequently, hole state energetics. We show that the solvation energetics of hole (radical cation) states in DNA is comparable to the quantum delocalization energetics of the hole. That is, the solvation forces that tend to localize the hole compete with the quantum effects that give rise to hole delocalization. The net result is that the hole states are predicted to be relatively compact (one to three base pairs in length) and that the "trap depth" of these holes is expected to be much shallower than anticipated by gas-phase quantum chemical analysis of base stacks. This analysis predicts guanine oxidation potential dependence on the length of GC runs to be modest (differences <0.1 V for holes from one to three base pairs). The lowering of the trapped hole binding energy has significant implications for the structure and mobility of hole states in DNA.
Persistent Identifierhttp://hdl.handle.net/10722/70052
ISSN
2001 Impact Factor: 3.379
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorKurnikov, IVen_HK
dc.contributor.authorTong, GSMen_HK
dc.contributor.authorMadrid, Men_HK
dc.contributor.authorBeratan, DNen_HK
dc.date.accessioned2010-09-06T06:19:16Z-
dc.date.available2010-09-06T06:19:16Z-
dc.date.issued2002en_HK
dc.identifier.citationJournal Of Physical Chemistry B, 2002, v. 106 n. 1, p. 7-10en_HK
dc.identifier.issn1089-5647en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70052-
dc.description.abstractThe transition between single step long-range tunneling and multistep hopping transport in DNA electron transfer depends on a myriad of factors including sequence, distance, conformation, solvation and, consequently, hole state energetics. We show that the solvation energetics of hole (radical cation) states in DNA is comparable to the quantum delocalization energetics of the hole. That is, the solvation forces that tend to localize the hole compete with the quantum effects that give rise to hole delocalization. The net result is that the hole states are predicted to be relatively compact (one to three base pairs in length) and that the "trap depth" of these holes is expected to be much shallower than anticipated by gas-phase quantum chemical analysis of base stacks. This analysis predicts guanine oxidation potential dependence on the length of GC runs to be modest (differences <0.1 V for holes from one to three base pairs). The lowering of the trapped hole binding energy has significant implications for the structure and mobility of hole states in DNA.en_HK
dc.languageengen_HK
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://www.pubs.acs.org/jpcben_HK
dc.relation.ispartofJournal of Physical Chemistry Ben_HK
dc.titleHole size and energetics in double helical DNA: Competition between quantum delocalization and solvation localizationen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1520-6106&volume=106&spage=7&epage=10&date=2002&atitle=Hole+Size+and+Energetics+in+Double+Helical+DNA:+Competition+between+Quantum+Delocalization+and+Solvation+Localizationen_HK
dc.identifier.emailTong, GSM:tongsm@hkucc.hku.hken_HK
dc.identifier.authorityTong, GSM=rp00790en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1021/jp0132329en_HK
dc.identifier.scopuseid_2-s2.0-0037050588en_HK
dc.identifier.hkuros114062en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0037050588&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume106en_HK
dc.identifier.issue1en_HK
dc.identifier.spage7en_HK
dc.identifier.epage10en_HK
dc.identifier.isiWOS:000173256700002-
dc.identifier.scopusauthoridKurnikov, IV=6602343152en_HK
dc.identifier.scopusauthoridTong, GSM=7102328656en_HK
dc.identifier.scopusauthoridMadrid, M=7003760191en_HK
dc.identifier.scopusauthoridBeratan, DN=7006677556en_HK

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