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Solvent Effect on Dipeptide Bond Formation: Glycine as a Case Study

preprint
submitted on 17.08.2019 and posted on 19.08.2019 by Sofiene Achour, Zied Hosni, Sarra Darghouth, Christopher Syme
Peptide bond formation is a crucial chemical process that dominates most biological mechanisms and is claimed to be a governing factor in the origin of life. Dipeptides made from glycine are studied computationally via Density Functional Theory (DFT) using two different basis sets. This reaction was investigated from both a thermodynamic and kinetic point of view. The effect of explicit solvation via the introduction of discreet solvent molecules was investigated. Water, methanol, and cyclohexane were all employed as solvent media in addition to gas to investigate their effects on the mechanism of peptide bond formation. This computational investigation revealed that methanol is slightly better than water to leverage peptide bond formation both kinetically and thermodynamically, while cyclohexane, a non-polar and non-protic solvent, is the least effective after gas as a medium of solvation. Energetic results in the gas environment are very close to those obtained in polar and protic solvents, suggesting that peptide bonds can be formed under interstellar conditions.

History

Email Address of Submitting Author

zyedhosny@gmail.com

Institution

Bristol University

Country

United kingdom

ORCID For Submitting Author

0000-0001-7889-0005

Declaration of Conflict of Interest

There is no conflict of interest

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