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 assistance via the introduction of discrete 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.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8225972 | PMC |
| http://dx.doi.org/10.1016/j.heliyon.2021.e07276 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
[Formula: see text]-roaming dynamics in the formation of [Formula: see text] following two-photon double ionization of ethanol and aminoethanol.
Sci Rep
January 2025
Department of Physics and Astronomy, Aarhus University, Aarhus, Denmark.
Roaming reactions involving a neutral fragment of a molecule that transiently wanders around another fragment before forming a new bond are intriguing and peculiar pathways for molecular rearrangement. Such reactions can occur for example upon double ionization of small organic molecules, and have recently sparked much scientific interest. We have studied the dynamics of the [Formula: see text]-roaming reaction leading to the formation of [Formula: see text] after two-photon double ionization of ethanol and 2-aminoethanol, using an XUV-UV pump-probe scheme.
View Article and Find Full Text PDFPoly(3,4-ethylenedioxithiophene) coated on vanadium oxide hydration nanobelts enhancing ammonium-ion storage for hybrid supercapacitors.
J Colloid Interface Sci
January 2025
School of Chemistry, Dalian University of Technology, Dalian 116024 PR China. Electronic address:
The development of electrode materials for aqueous ammonium-ion supercapacitors (NH-SCs) has garnered significant attention in recent years. Poor intrinsic conductivity, sluggish electron transfer and ion diffusion kinetics, as well as structural degradation of vanadium oxides during the electrochemical process, pose significant challenges for their efficient ammonium-ion storage. In this work, to address the above issues, the core-shell VO·nHO@poly(3,4-ethylenedioxithiophene) composite (denoted as VOH@PEDOT) is designed and prepared by a simple agitation method to boost the ammonium-ion storage of VO·nHO (VOH).
View Article and Find Full Text PDFAn unconventional separation method of α-Terpineol from its isomer 1,8-Cineole via in situ-association formation of deep eutectic solvent and machine learning.
J Chromatogr A
January 2025
College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, PR China. Electronic address:
α-Terpineol and 1,8-cineole are two important compounds in essential oils. This study developed an efficient method to recover α-terpineol from model oil (MO) based on association extraction by in situ formations of deep eutectic solvent (DES) between α-terpineol and some quaternary ammonium salts (QASs) by hydrogen-bond (HB) interaction. Such interaction could be broken almost completely by the introduction of water, due to the stronger HB interaction between water and QASs, which could release α-terpineol by liquid-liquid separation and save the organic solvents consumption.
View Article and Find Full Text PDFOperando Characterization of Fe in Doped Ni(Fe)OH Catalysts for Electrochemical Oxygen Evolution.
J Am Chem Soc
January 2025
Department of Physics, Alba Nova Research Center, Stockholm University, Stockholm SE-106 91 Sweden.
Iron-doped nickel oxyhydroxides, Ni(Fe)OH, are among the most promising oxygen evolution reaction (OER) electrocatalysts in alkaline environments. Although iron (Fe) significantly enhances the catalytic activity, there is still no clear consensus on whether Fe directly participates in the reaction or merely acts as a promoter. To elucidate the Fe's role, we performed X-ray spectroscopy studies supported by DFT on Ni(Fe)OH electrocatalysts.
View Article and Find Full Text PDFA Systematic Study of the Structural Properties of Technical Lignins.
Polymers (Basel)
January 2025
Postgraduate Program in Engineering of Processes and Technologies (PGEPROTEC), University of Caxias do Sul (UCS), Caxias do Sul 95070-560, Brazil.
Technical lignins are globally available and a sustainable feedstock. The unique properties of technical lignins suggest that these materials should have several industrial applications. The main proposal of this study is to evaluate the relationship between the structure and properties of two technical lignins.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!