DNA Charge Transfer:  An Atomistic Model

2004 ◽  
Vol 108 (31) ◽  
pp. 11812-11819 ◽  
Author(s):  
Tobias Cramer ◽  
Sebastian Krapf ◽  
Thorsten Koslowski
Keyword(s):  
Charge Transfer ◽  
Atomistic Model ◽  
Dna Charge Transfer

Electrochemical study of thymine dimer based on DNA charge transfer

2011 ◽  
Vol 66 (7) ◽  
pp. 642-645
Author(s):  
Zhenyu Chen ◽  
Yuexing Liu ◽  
Nandi Zhou ◽  
Qiao Zhang ◽  
Kun Han
Keyword(s):  
Charge Transfer ◽  
Electrochemical Study ◽  
Thymine Dimer ◽  
Dna Charge Transfer

Static and dynamic aspects of DNA charge transfer: a theoretical perspective

2005 ◽  
Vol 7 (24) ◽  
pp. 4039 ◽  
Author(s):  
Tobias Cramer ◽  
Thomas Steinbrecher ◽  
Andreas Labahn ◽  
Thorsten Koslowski
Keyword(s):  
Charge Transfer ◽  
Theoretical Perspective ◽  
Dna Charge Transfer

Theory and Simulation of DNA Charge Transfer:  From Junctions to Networks

2004 ◽  
Vol 108 (42) ◽  
pp. 16586-16592 ◽  
Author(s):  
Tobias Cramer ◽  
Antonio Volta ◽  
Alexander Blumen ◽  
Thorsten Koslowski
Keyword(s):  
Charge Transfer ◽  
Dna Charge Transfer

Modelling the Structure of Ion Bombarded Binary Alloys

1994 ◽  
Vol 373 ◽  
Author(s):  
Paolo M. Ossi
Keyword(s):  
Charge Transfer ◽  
Transfer Reactions ◽  
Thermochemical Properties ◽  
Atomistic Model ◽  
Metallic Films ◽  
Crystal Matrix ◽  
Elementary Charge ◽  
Charge Transfer Reactions ◽  
Compositional Changes ◽  
Effective Compound

AbstractAn atomistic model of phase formation in ion bombarded thin binary metallic films is discussed. Compositional changes occur at the interface between collision cascades and crystal matrix. Relaxation arises via elementary charge transfer reactions, with formation of dimers of an effective compound. Comparing surface and thermochemical properties of initial and effective alloys, a set of conditions specific to vitrification and respectively tocrystal formation under ion bombardment is obtained.

Long-range Stacking Effects of Nucleobases in Charge Transfer

2020 ◽  
Author(s):  
Zhongwei Li ◽  
Keli Han
Keyword(s):  
Charge Transfer ◽  
Long Range ◽  
Driving Force ◽  
Short Distance ◽  
Squeezing Effect ◽  
Base Pairs ◽  
Long Distance ◽  
Dna Charge Transfer ◽  
Stacking Effect ◽  
Dynamics Simulations

Base-stacked structure is an important feature of DNA molecules. Previous studies on the stacking effect concerning DNA-mediated hole transfer have revealed the influence of neighboring bases on onsite energies. But the neighboring base effect acts only in a short-distance. Besides it, a long-range (longer than three base pairs) stacking effect called squeezing effect in this paper has not yet been reported. Such a squeezing effect causes the bases near the middle of a sequence consisting of same type base pairs have lower onsite energies than the bases near the terminals. We predict it by H ̈uckelanalysis in an unconventional way and confirmed it by semiempirical calculations combinated with molecular dynamics simulations. The results suggest that in order to obtain a reasonable onsite energy map when study charge transfer on DNA, the stacking effects should be considered in a long-distance as possible. The consideration of squeezing effect also provides a new suggestion on the driving force of fluctuation-assisted DNA charge transfer. The method used to calculate the onsite energies in abase stack can be generalized to other π-stacked systems.<br><br>

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