Abstract
Molecular dynamics simulations have been performed to study the transport properties of the dilute solution of cysteine in water at different temperatures. Structural analysis of the system has been carried out using radial distribution functions between different atoms of the solvent and solute. The self-diffusion coefficients of the solute and solvent are estimated from the slope of the mean square displacement vs the time plot using Einstein’s equation and their binary diffusion coefficients from Darken’s relation. The temperature dependency of diffusion is demonstrated via Arrhenius plots. We have further extended our work to study the effects of the system size on diffusion and to calculate the viscosity coefficients of both the solvent and solution. The calculated values are in close agreement with the previously reported results available in literature.
Highlights
Cysteine, a non-essential amino acid, contains a sulfur atom in its side chain (CH2–S–H)
Molecular dynamics simulations were performed for the system of 3 cysteine and 1039 water molecules in a cubic box of size 3.17 nm at five different temperatures; 288 K, 293 K, 303 K, 313 K, and 323 K
The radial distribution functions (RDF) between the pair of atoms are used to analyze the structural properties of the system
Summary
A non-essential amino acid, contains a sulfur atom in its side chain (CH2–S–H). Scitation.org/journal/adv simulations8 have been performed to study the diffusion phenomenon of amino acids in water. Many researchers have already studied the mechanical properties of some amino acids.6,17 To the best of our knowledge, the diffusion coefficient and coefficient of viscosity of the cysteine molecule in water using MD simulation has not yet been studied.
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
