# Diffusion of Zwitterion Glycine, Diglycine, and Triglycine in Water

## TL;DR

This study uses molecular dynamics simulations to analyze how zwitterionic glycine, diglycine, and triglycine diffuse in water, examining temperature effects and peptide bond influence on diffusion properties.

## Contribution

It provides new computational insights into the diffusion behavior of zwitterionic amino acids and peptides in water, including temperature dependence and structural effects.

## Key findings

- Diffusion coefficients agree with experimental data.
- Temperature significantly affects glycine diffusion.
- Peptide bond formation influences diffusion behavior.

## Abstract

Diffusion, transport of mass in response to concentration and thermal energy gradient, is an important transport property, vital in material science and life science. In the present work classical molecular dynamics study of diffusion of zwittterion glycine, zwitterion diglycine and zwitterion triglycine in water have been carried out. Self and binary diffusion coefficients of aqueous solution of these molecules have been calculated using Einstein method. Our results agree with experimental data reported in literatures. Temperature dependency of diffusion of glycine in water have been explored using estimated values of self and binary diffusion coefficients at four different temperatures. Effect of peptide bond formation in diffusion has been studied using peptide chain composed of up to three monomers of glycine. The structure of the system is analyzed using radial diestibution function of different atom.