Assisted dipeptide bond formation: glycine as a case study.

Area of Science:

• Computational Chemistry
• Astrochemistry
• Biochemistry

Background:

• Peptide bond formation is fundamental to biological systems and the origin of life.
• Understanding the conditions favoring peptide bond formation is key to abiogenesis research.

Purpose of the Study:

• To computationally investigate the thermodynamics and kinetics of glycine dipeptide formation.
• To assess the influence of various solvent environments on peptide bond formation.

Main Methods:

• Density Functional Theory (DFT) calculations were employed.
• Two basis sets were utilized for computational accuracy.
• Gas phase, water, methanol, and cyclohexane solvents were simulated.

Main Results:

• Methanol demonstrated slightly superior kinetic and thermodynamic facilitation compared to water.
• Cyclohexane proved least effective, followed by the gas phase.
• Gas phase energetic results closely mirrored those in polar, protic solvents.

Conclusions:

• Peptide bond formation is feasible under interstellar conditions.
• Polar protic solvents like methanol and water significantly aid the reaction.
• Computational insights provide a basis for understanding early Earth and extraterrestrial chemical evolution.