Abstract
Pre-nucleation clusters of glycine are strongly hydrated dynamic solutes, which change size and shape within hundreds of picoseconds.
Highlights
Glycine is abundant in various proteins and enzymes
By choosing the appropriate charge set, it is possible to reach a better agreement with the experimental data, but it does not mean that other properties of the aqueous solutions would be effectively reproduced
The crystallization of glycine is a long process and cannot be reproduced using computer simulations; the results obtained in our study show the orientational ordering of the glycine molecules in the solutions when a strong electric field was applied
Summary
Glycine is abundant in various proteins and enzymes. It is the smallest molecule among amino acids, which explains why glycine is an attractive object for investigation using experimental and computer simulation methods. In its crystalline states and in neutral aqueous solution, glycine exists in the zwitterionic form, NH3+–CH2–COO−. Three solid polymorphs, which are designated as α-, β- and γ-glycine, are detected under ambient conditions. A lot of factors affect glycine crystallization from a solution, such as pH, additives, degree of supersaturation, solvent, impurities and seeding. These conditions determine the properties of the synthesized materials. Polymorphs have different physical and chemical properties including stability, solubility, melting point, compressibility and bioavailability.[1,2]
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