On the electronic structure and conduction properties of aperiodic DNA and proteins. I. Strategy and methods of investigations

Ladik, J.; Seel, M.; Otto, P.; Bakhshi, A.K.

doi:10.1016/0301-0104(86)85042-x

Cited by 97 publications

(32 citation statements)

References 41 publications

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“…The mechanism is an Anderson off-diagonal dynamic disorder model similar to the static disorder that leads to localised band-tail states in amorphous semiconductors [54][55][56][57]. The concept of static Anderson localization in DNA has previously been considered by Ladik [58,59]. We show that localization in DNA reaches far deeper in energy than just band tail states.…”

Section: Introductionmentioning

confidence: 90%

Electronic transport and localization in short and long DNA

Wang

Marsh

Lewis

et al. 2006

Modern Methods for Theoretical Physical Chemistry of Biopolymers

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The question of whether DNA conducts electric charges is intriguing to physicists and biologists alike. The suggestion that electron transfer/transport in DNA might be biologically important has triggered a series of experimental and theoretical investigations. Here, we review recent theoretical progress by concentrating on quantum-chemical, molecular dynamics-based approaches to short DNA strands and physics-motivated tight-binding transport studies of long or even complete DNA sequences. In both cases, we observe small, but significant differences between specific DNA sequences such as periodic repetitions and aperiodic sequences of AT bases, λ-DNA, centromeric DNA, promoter sequences as well as random-ATGC DNA. (Revision : 1.15)

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Section: Introductionmentioning

confidence: 90%

Electronic transport and localization in short and long DNA

Wang

Marsh

Lewis

et al. 2006

Modern Methods for Theoretical Physical Chemistry of Biopolymers

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“…One alternative is to use the NFC 5,6 technique. The NFC basic idea is to obtain the eigenvalues of large matrices without direct diagonalization.…”

Section: Methodsmentioning

confidence: 99%

“…In this work we discuss a methodology 3,4 capable of generating automatic solutions for ordered and disordered polymeric alloys with pre-specified properties. It combines the use of negative factor counting technique (NFC) 5,6 , with genetic algorithms (GAs) 7 . The NFC technique allows us to obtain the eigenvalues of very large matrices without direct diagonalization.…”

Section: Introductionmentioning

confidence: 99%

Using artificial intelligence methods to design new conducting polymers

2003

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In the last years the possibility of creating new conducting polymers exploring the concept of copolymerization (different structural monomeric units) has attracted much attention from experimental and theoretical points of view. Due to the rich carbon reactivity an almost infinite number of new structures is possible and the procedure of trial and error has been the rule. In this work we have used a methodology able of generating new structures with pre-specified properties. It combines the use of negative factor counting (NFC) technique with artificial intelligence methods (genetic algorithms -GAs). We present the results for a case study for poly(phenylenesulfide phenyleneamine) (PPSA), a copolymer formed by combination of homopolymers: polyaniline (PANI) and polyphenylenesulfide (PPS). The methodology was successfully applied to the problem of obtaining binary up to quinternary disordered polymeric alloys with a pre-specific gap value or exhibiting metallic properties. It is completely general and can be in principle adapted to the design of new classes of materials with pre-specified properties.

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“…We use the overlapping-dimer approximation (ODA) [1][2][3] and the extended negative factor counting (ENFC) 4 methods to calculate the electronic structure of a protein. These two methods were first developed by J. Ladik and Y. J. Ye et al 1,4 . We further clarified and revised some parts to facilitate calculations of proteins with over 600 residues.…”

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confidence: 99%