Computational Investigation on Structural Properties of Carbon Nanotube Binding to Nucleotides According to the QM Methods

Authors

  • Masoomeh Emadi Department of Chemistry, Marvdasht Branch, Islamic Azad University, Marvdasht , Iran
  • Mojtaba Servatkhah Department of Physics, Marvdasht Branch, Islamic Azad University, Marvdasht , Iran
  • Nima Karachi Department of Chemistry, Marvdasht Branch, Islamic Azad University, Marvdasht , Iran
Abstract:

The interaction between nucleotides and carbon nanotubes (CNTs) is a subjectof many investigations for treating diseases but there are many questions in this field thatremain unanswered. Because of experimental methods involve assumptions andinterpretation besides limitations, there are many problems that the best study for them isusing theoretical study. Consequently, theoretical methods have become a competitivealternative to experiments for biochemical investigations. In order to search about theresponse of SWCNTs in binding to DNA, the interaction between 3 different sequencesof B-form single-strand DNA (ssDNA) and outer surface of single-walled carbonnanotubes (SWCNTs) is considered. So we studied the interaction between (5`-ATC-3`,5`-TCA-3`,5`-TCG-3`) and SWCNT by using Molecular Mechanic(MM) ,Hartree-Fock(HF) and Density Functional Theory(DFT,B3LYP) methods in gas phase. The basissets used were STO-3G, 6–31G.In current interest, energy, dipole moment, total atomiccharges and NMR parameters calculated to obtain information about the molecularstructures and stability of these combinations. Our results revealed the effect of DNA baseand the sequence of nucleotides on the interaction of DNA/SWCNTs systems. So, we canpredict that diseases with special mutation are the better aim for Gene therapy. Therefore,the outcome reported in this paper indicates that theoretical data can give us essentialinsights into the nature of molecular structures interacted to nanotubes.

Upgrade to premium to download articles

Sign up to access the full text

Already have an account?login

similar resources

investigation of the electronic properties of carbon and iii-v nanotubes

boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...

15 صفحه اول

from linguistics to literature: a linguistic approach to the study of linguistic deviations in the turkish divan of shahriar

chapter i provides an overview of structural linguistics and touches upon the saussurean dichotomies with the final goal of exploring their relevance to the stylistic studies of literature. to provide evidence for the singificance of the study, chapter ii deals with the controversial issue of linguistics and literature, and presents opposing views which, at the same time, have been central to t...

15 صفحه اول

the effects of error correction methods on pronunciation accuracy

هدف از انجام این تحقیق مشخص کردن موثرترین متد اصلاح خطا بر روی دقت آهنگ و تاکید تلفظ کلمه در زبان انگلیسی بود. این تحقیق با پیاده کردن چهار متد ارائه اصلاح خطا در چهار گروه، سه گروه آزمایشی و یک گروه تحت کنترل، انجام شد که گروه های فوق الذکر شامل دانشجویان سطح بالای متوسط کتاب اول passages بودند. گروه اول شامل 15، دوم 14، سوم 15 و آخرین 16 دانشجو بودند. دوره مربوطه به مدت 10 هفته ادامه یافت و د...

15 صفحه اول

specialized methods to teach spelling: comparing three methods

چکیده: بررسی ادبیات مربوطه در کشور در زمینه یادگیری زبان انگلیسی نشان می‎دهد که علی‎رغم اهمیت املا در فرآیند یادگیری به طور عام و یادگیری زبان انگلیسی به طور خاص، این مولفه از جایگاهی متناسب با اهمیت آن برخوردار نیست و عمدتاً نادیده گرفته شده است. تحقیقات گسترده‎ای در خارج از کشور در مورد ماهیت این مولفه صورت گرفته است، در حالی که به جرأت می‎توان گفت در داخل کشور گامی در مورد درک ماهیت آن و فرآی...

15 صفحه اول

extensions of some polynomial inequalities to the polar derivative

توسیع تعدادی از نامساوی های چند جمله ای در مشتق قطبی

15 صفحه اول

My Resources

Save resource for easier access later

Save to my library Already added to my library

{@ msg_add @}


Journal title

volume 4  issue 1

pages  99- 124

publication date 2019-01-01

By following a journal you will be notified via email when a new issue of this journal is published.

Hosted on Doprax cloud platform doprax.com

copyright © 2015-2023