Thermodynamic study of asparagine and glycyl-asparagine using computational methods

Brazilian Archives of Biology and Technology

Farhoush Kiani¹  Hannaneh Behzadi¹  Fardad Koohyar¹ 

关键词: Dissociation constant;    DFT;    Ab initio;    atomic charge;    asparagine;    cation;   

DOI  :  10.1590/S1516-8913201500424

来源: SciELO

【 摘 要 】

This work aimed to develop an ab initio procedure for accurately calculating pKa values and applied it to study the acidity of asparagine and glycyl-asparagine. DFT methods with B3LYP composed by 6-31+G(d) basis set were applied for calculating the acidic dissociation constant of asparagine and glycyl-asparagine. The formation of intermolecular hydrogen bonds between the available species and water was analyzed using Tomasi,s method. Results showed that in alkaline solutions, the cation, anion and neutral species of asparagine and glycyl-asparagine were solvated with one, two, three and four molecules of water, respectively. There was an excellent similarity between the experimentally attained pKavalues and the theoretically ones in this work.

【 授权许可】

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