HELICAL STRUCTURE OF POLYUNSATURATED FATTY ACIDS: GAUSSIAN G4 THERMODYNAMIC FUNCTIONS

التفاصيل البيبلوغرافية
العنوان: HELICAL STRUCTURE OF POLYUNSATURATED FATTY ACIDS: GAUSSIAN G4 THERMODYNAMIC FUNCTIONS
المؤلفون: and Andreas A. Zavitsas, Laura Rogers-Bennett, D.W. Rogers, Sift Desk
المصدر: SDRP Journal of Computational Chemistry & Molecular Modeling. 5:543-549
بيانات النشر: Sift Desk, 2021.
سنة النشر: 2021
مصطلحات موضوعية: chemistry.chemical_classification, symbols.namesake, Stereochemistry, Chemistry, Gaussian, Helix, Thermochemistry, symbols, Structure (category theory), Molecule, Polyunsaturated fatty acid
الوصف: Molecular modeling of lipids has been hampered by the size of these complex, biologically important molecules. Yet, understanding the structure and energy (enthalpy) of large molecules is critical to identifying their function in chemical equilibrium and transition state theory. In this work, we use both experimental data and G4 computed results, to show that cis polyunsaturated lipids have helical conformers. We present linear functions for the enthalpy of formation ΔfH°298 and the Gibbs free energy of formation ΔfG°298 as a function of n, where n is the number of carbon atoms in a linear carboxylic acid chain. Taking ΔfH°298 of a saturated acid as a starting point, we add the enthalpy of hydrogenation ΔhydH°298 at appropriate locations on the carbon chain to model polyunsaturated fatty acids. For example, taking eicosanoic acid (C20) as a saturated starting point, we add four enthalpies of cis-dehydrogenation (ΔhydH°298) to obtain arachidonic acid (eicosa-5Z,8Z,11Z,14Z-tetraenoic acid). We compare Gaussian-4 computational results, to show evidence of helical structure. We conclude that fatty acids can have helical conformers facilitating a broad range of biological functions. Keywords: G4 Calculations, Helix, Lipid, Molecular Structure, Thermochemistry
تدمد: 2473-6260
DOI: 10.25177/jccmm.5.1.ra.10739
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::ec154a55d0dd60f8237e99d830fd51eb
https://doi.org/10.25177/jccmm.5.1.ra.10739
Rights: OPEN
رقم الانضمام: edsair.doi...........ec154a55d0dd60f8237e99d830fd51eb
قاعدة البيانات: OpenAIRE
الوصف
تدمد:24736260
DOI:10.25177/jccmm.5.1.ra.10739