Determination of Acidic Dissoci ation Con stants of ۵´-GMPand ۵´-AMP in Water usin g ab initio Methods

سال انتشار: 1391
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 223

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شناسه ملی سند علمی:

ISPTC15_0245

تاریخ نمایه سازی: 11 دی 1400

چکیده مقاله:

The basic component of bio logical nucleic acids is the nucleotide, each of which co ntains apurin e or pyrimidinenucleobase (somet imes termed nitrogeno us base or simply ba se), a pentos esugar, and a phosphate group. The substructure consisting of a nucleobase plus sugar is terme d a nucleoside [۱].Guan osine mono phosphate (GMP) and Adenosine monophos phate (AMP ) are nucleotide that is found in R NA. they a re an ester of phosphoric acid with the nucleo side guanosine and adenosine[۲]. The acid-base behavior of nucleotides, nucleosides, bases, and polynucleotides is essential to ded uce the sp eciation a nd the possible confo rmational ch anges with pH in solution [۳]. Kin ds of polariz able contin uum models have been applied to c alculate free energy differences f or cations, neutral compounds and their anions . On the basis of so lvationfree energies, the pKa va lues were obtained for the comp ounds in q uestion by using the rmodynamic equation s; involvin g the combined experimental and calculated data [۴]. This paper deals with the influence of factors such as the SCRF model applied, choice of a particular thermodynamic equations, atomic radii used to build a cavity in the solvent(water), opti mization of geometry in water, inclusion of ele ctron correlation, and the dimensi on of the basis set on the solvation free energies and on the calculated pKa values. In this study, pKa values of GMP and AMP were determined in aqueous solution by ab initio method and temperature ۲۵°C.

کلیدواژه ها:

Dissociation constant ، GMP ، AMP ، DFT method ، solv ation free e nergy

نویسندگان

H Rahmani

De partment of Physical chemistr University o f Payam Noor, Mazandaran, Iran

F Kiani

Department of chemistry, Islamic Azad University, Ayatollah Amoli Branch, A mol, Iran.

A Baba negad

De partment of Physical chemistr University o f Payam Noor, Mazandaran, Iran

F Ashrafi

De partment of Physical chemistr University o f Payam Noor, Mazandaran, Iran