First Principle Studies of Acidities of Some Amino Acids and Dipeptides
- سال انتشار: 1397
- محل انتشار: بیست و یکمین کنفرانس شیمی فیزیک انجمن شیمی ایران
- کد COI اختصاصی: ISPTC21_136
- زبان مقاله: انگلیسی
- تعداد مشاهده: 365
نویسندگان
Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
چکیده
In some industries such as food and chemicals, accurate prediction of acidity constants isvitally important. Many compounds that are used as drugs are weak acids or bases. Enzymekinetic in living organisms depends on the acidity constants of compounds present in the cell.For synthesis of transition metal complexes with special characteristics, the acidity constants ofligands need to be determined. At a glance, prediction of acidity constants is very important inchemistry, biochemistry, medicine, and so on [1,2]. The pKa values are usually measured throughexperimental methods such as voltammetry, spectroscopy, potentiometry, conductometry,capillary electrophoresis and competitive reactions [3]. However, experimental measurements ofpKa values of various compounds are still estimated. Also, these measurements are not easy orpractical for all compounds. As a result, nowadays there is a great interest in using computationalmethods to determine the acidity or basicity constants of a big number of different moleculessuch as amino acids that are part of a larger polypeptide chain. Among the computationalmethods for determining acidity constants, using thermodynamic cycles is more common. In theprevious works, some of us calculated pKa values of some drug using computational approaches[4-5]. In the present work, pKa values of some amino acids and its corresponding dipeptides werecalculated through direct thermodynamic cycle. For this aim, various DFT functionals, levels oftheory, cavity models, and solvation models were applied to find the best method. The obtainedresults were consistent with the available pKa values for the studied compounds. It can beconcluded that pKa determination approaches based on thermodynamic cycle can be reliable andaccurate if the suitable computational methods be selected.کلیدواژه ها
pKa, Amino acids, Dipeptides, Computational Methods, Solvation Modelsمقالات مرتبط جدید
- Molecular Simulation of Water Transport through Polyamide Membrane in K+Cl- Salt Solution
- نانوکامپوزیت ها در دندانپزشکی
- Improving the characteristics of L-shaped graphene-based gas sensor using gold block on the surface
- Molecular Modelling of Gelatin Bundles for Atomistic Investigations Suggesting Two Stable Conformations
- بررسی تاثیر نانوذرات منیزیم بر جوانه زنی بذر و رشد گیاهچه بادرنجبویه Melissa officinalis
اطلاعات بیشتر در مورد COI
COI مخفف عبارت CIVILICA Object Identifier به معنی شناسه سیویلیکا برای اسناد است. COI کدی است که مطابق محل انتشار، به مقالات کنفرانسها و ژورنالهای داخل کشور به هنگام نمایه سازی بر روی پایگاه استنادی سیویلیکا اختصاص می یابد.
کد COI به مفهوم کد ملی اسناد نمایه شده در سیویلیکا است و کدی یکتا و ثابت است و به همین دلیل همواره قابلیت استناد و پیگیری دارد.