First principles effective electronic couplings for hole transfer in natural and size-expanded DNA

Journal of Physical Chemistry B

Volumn 113, Issue 28, 2009, Pages 9402-9415

  Migliore, Agostino ^a   Corni, Stefano ^b   Varsano, Daniele ^b   Klein, Michael L ^a   DiFelice, Rosa ^b  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b UNIVERSITY OF MODENA AND REGGIO EMILIA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; COUPLINGS; DNA; MOLECULAR BIOLOGY; NUCLEIC ACIDS;

BASE PAIRS; BASIC PRINCIPLES; CHARGE TRANSPORT; COMPUTATIONAL FRAMEWORK; DOUBLE STRANDED DNA; ELECTRONIC COUPLING; FIRST-PRINCIPLE; HOLE TRANSFER; MOLECULAR NANOELECTRONICS; NUCLEOBASE; STACKED ARRAYS; THEORETICAL POINTS; TRANSFER INTEGRAL;

GENES;

EID: 67650296007     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp904295q     Document Type: Article

References (121)

1. (S3) of INFM-CNR, c/o Dipartimento di Fisica, UniVersità di Modena e Reggio Emilia, Via Campi 213/A, 41125 Modena, Italy E-mail:migliore@seas. upenn.edu. E-mail: rosa.difelice@unimore.it.
2. (xDNA) are studied and compared, by means of an accurate first principles evaluation of the effective electronic couplings (also known as transfer integrals), in order to assess the effect of the base augmentation on the efficiency of charge transport through double-stranded DNA. According to our results, the size expansion increases the average electronic coupling, and thus the CT rate, with potential implications in molecular biology and in the implementation of molecular nanoelectronics. Our analysis shows that the effect of the nucleobase expansion on the chargetransfer (CT) rate is sensitive to the sequence of base pairs. Furthermore, we find that conformational variability is an important factor for the modulation of the CT rate. From a theoretical point of view, this work offers a contribution to the CT chemistry in π-stacked arrays. Indeed, we compare our methodology against other standard computational frameworks that have been adopted to tackle the problem of CT in DNA, and unravel basic principles that should be accounted for in selecting an appropriate theoretical level. © 2009 American Chemical Society.
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