Charge migration through DNA molecules in the presence of mismatches

نویسندگان

  • M. H. Lee
  • S. Avdoshenko
  • G. Cuniberti
چکیده

Charge transport characteristics of short double-strand DNA including mismatches are studied within a methodology combining molecular-dynamics MD simulations and electronic-structure calculations based on a fragment orbital approach. Electronic parameters and transmission probabilities are computed along the MD trajectory. We find that in the course of the MD simulation the energetic position of frontier orbitals may be interchanged. As a result, the highest-occupied molecular orbital can temporarily have a large weight on the backbones as a function of time. This shows that care must be taken when projecting the electronic structure onto effective low-dimensional model Hamiltonians to calculate transport properties. Further, the transport calculations indicate a suppression of the charge migration efficiency when introducing a single GT or AC mismatch in the DNA sequence.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Charge migration through DNA molecules in presence of mismatches

Charge transport characteristics of short double-strand (ds) DNA including mismatches are studied within a methodology combining molecular dynamics (MD) simulations and electronic structure calculations based on a fragment orbital approach. Electronic parameters and transmission probabilities are computed along the MD trajectory. We find that in the course of the MD simulation the energetic pos...

متن کامل

A Theoretical Charge Density Investigation on Histidine-Histidine Dipeptide in Gas Phase

In the present work, an extensive theoretical calculation study on Histidine-Histidine dipeptide in gas phase is done by using DFT method with Gaussian 98 program. Through investigations on the molecular geometries of this molecule it is found that there is six rings in the molecules not two rings. The presence of four intramolecular hydrogen bonds is responsible for the formation of additional...

متن کامل

Single-base mismatch detection based on charge transduction through DNA.

High-throughput DNA sensors capable of detecting single-base mismatches are required for the routine screening of genetic mutations and disease. A new strategy for the electrochemical detection of single-base mismatches in DNA has been developed based upon charge transport through DNA films. Double-helical DNA films on gold surfaces have been prepared and used to detect DNA mismatches electroch...

متن کامل

تحلیل رفتار DNA در گذر از ریز ساختارها بر اساس معادله فوکر-پلانک و مدل سد آنتروپی

We considered the motion of DNA molecules through a hexagonal array under uniform electric fields as a Fokker-Planck process which is affected by the entropic barriers and we have simulated this motion by computer. We solved the Fokker-Planck equation with numerical simulation of the Brownian dynamics by the Euler method. For different DNA molecules, under different physical conditions, the mea...

متن کامل

Charge Transport in DNA-Based Devices

Charge migration along DNA molecules has attracted scientific interest for over half a century. Reports on possible high rates of charge transfer between donor and acceptor through the DNA, obtained in the last decade from solution chemistry experiments on large numbers of molecules, triggered a series of direct electrical transport measurements through DNA single molecules, bundles, and networ...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2010