A common intermediate for prebiotic synthesis of proteins and nucleosides: a density functional theory (DFT) study on the formation of penta-coordinate phosphorus carboxylic–phosphoric mixed anhydride from N-phosphoryl amino acids

التفاصيل البيبلوغرافية
العنوان: A common intermediate for prebiotic synthesis of proteins and nucleosides: a density functional theory (DFT) study on the formation of penta-coordinate phosphorus carboxylic–phosphoric mixed anhydride from N-phosphoryl amino acids
المؤلفون: Hualiang Jiang, Yan-Mei Li, Matthew C. Lee, Yufen Zhao, Kaixian Chen, Bo Tan, Zhongzhou Chen, Yong Ju, Tong Liu, Meng Cui
المصدر: Journal of Molecular Structure: THEOCHEM. 672:51-60
بيانات النشر: Elsevier BV, 2004.
سنة النشر: 2004
مصطلحات موضوعية: chemistry.chemical_classification, Oligopeptide, Chemistry, Condensed Matter Physics, Biochemistry, Amino acid, Chemical species, Intramolecular force, Nucleic acid, Organic chemistry, Molecule, Density functional theory, Physical and Theoretical Chemistry, Solvent effects
الوصف: N -phosphoryl amino acids (PAA) are a unique chemical species with many chemical reactivities and properties, including the ability to self-assemble into oligopeptides. Because of their chemical characteristics, they have been proposed as the common origin for both nucleic acids and proteins. In this paper, we discussed six intramolecular mixed carboxylic–phosphoric anhydrides (IMCPAs) as possible intermediates for the prebiotic synthesis of biopolymers from PAA. We also investigated the role of water molecules in the formation of IMCPA using density functional theory B3LYP quantum mechanical calculations at the 6-31G** and 6-311+G** levels. Our results showed that the energy barrier of IMCPA formation was reduced from 19.5 kcal mol −1 to 9.9 kcal mol −1 when water participation and solvent effects were considered. Thus, the direct participation of one water molecule and the bulk solvent effects both play important roles in the formation of IMCPA.
تدمد: 0166-1280
DOI: 10.1016/j.theochem.2003.11.007
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ded95f9279310b5a7ba2f76c448e22a2
https://doi.org/10.1016/j.theochem.2003.11.007
Rights: CLOSED
رقم الانضمام: edsair.doi...........ded95f9279310b5a7ba2f76c448e22a2
قاعدة البيانات: OpenAIRE
الوصف
تدمد:01661280
DOI:10.1016/j.theochem.2003.11.007