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Information Seminar Paper

Title

COMPARATIVE COMPUTATIONAL ANALYSIS OF ACTIVE SITE IN DNA – CNT

Writers

AHMADIKIA H. | SHIRANI E.

Pages

 Start Page | End Page

Keywords

CNT 
DNA 
NMR 
HF 
DFT 

Abstract

 INTRODUCTION: SCIENTISTS FROM DIFFERENT FIELDS OF SCIENCE ARE JUST BEGINNING TO SOLVE THE MYSTERIES ABOUT CARBON NANOTUBE-GEN COMPLEXES. A USEFUL DEVISE TO ACHIEVEMENT THIS PURPOSE IS COMPUTATIONAL METHODS.RECENT ADVANCES IN COMPUTATIONAL METHODS HAVE BROUGHT US INTO A NEW ERA OF INVESTIGATIONS IN PARALLEL TO EXPERIMENT WHICH INVOLVE RESTRICTIONS. IN THE PRESENT REPORT, WE STUDY THE CHEMICAL STRUCTURES OF SINGLE-WALLED CNT WITH THREE CODONS OF DNA IN GAS PHASE TO INVESTIGATE CHARGE DISTRIBUTION ON THE ATOMS ESPECIALLY BY NMR THAT IS IMPORTANT TO DISTINGUISH ACTIVE SITES FOR SUBSTITUTION THE FUNCTIONAL GROUPS OF DRUGS ON THESE COMPLEXES.

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