Determination of Acidic Dissoci ation Con stants of ۵´-GMPand ۵´-AMP in Water usin g ab initio Methods
محل انتشار: پانزدهمین سمینار شیمی فیزیک ایران
سال انتشار: 1391
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 223
متن کامل این مقاله منتشر نشده است و فقط به صورت چکیده یا چکیده مبسوط در پایگاه موجود می باشد.
توضیح: معمولا کلیه مقالاتی که کمتر از ۵ صفحه باشند در پایگاه سیویلیکا اصل مقاله (فول تکست) محسوب نمی شوند و فقط کاربران عضو بدون کسر اعتبار می توانند فایل آنها را دریافت نمایند.
- صدور گواهی نمایه سازی
- من نویسنده این مقاله هستم
استخراج به نرم افزارهای پژوهشی:
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:
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