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001-es BibID:	BIBFORM106898
035-os BibID:	(Wos)000866261600004 (Scopus)85138457092
Első szerző:	Niemöller, Henrik
Cím:	How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated alpha-amino acids and alpha-amino amidines / Henrik Niemöller, Jan Blasius, Oldamur Hollóczki, Barbara Kirchner
Dátum:	2022
ISSN:	0167-7322
Megjegyzések:	Among hypothetical alternative biochemistries, ammonia based life is one of the more promising ideas to investigate, due to the many similarities of water and ammonia as well as the existence of various ammonia based equivalents to prominent biomolecules. In this scenario a-amino amidines form the analogues to the a-amino acids, which can also be classified as the building blocks of life. Comparison of basic solvation behaviour between a-amino amidines and a-amino acids can provide insight into general chemical properties. To better understand the solvation of these compounds, we conducted ab initio molecular dynamics simulations for alanine, leucine, 2-aminopropionamidine and 2-amino-4- methylpentanamidine dissolved in 128 water molecules. We started simulations both from the neutral as well as from the zwitterionic form. For the alpha-amino amidines we observed protonation of the amidine group by water. Amino acids do not change spontaneously between the two states in our simulations. The molecular dipole moment is highly influenced by the state and conformation of the molecule and is a key property to trace in the course of the simulation. Structural analyses demonstrate the interactions of the compound with the surrounding solvent, solvation shells and hydrogen bonding.
Tárgyszavak:	Természettudományok Kémiai tudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk
Megjelenés:	Journal of Molecular Liquids. - 367 (2022), p. 120282-. -
További szerzők:	Blasius, Jan Hollóczki Oldamur (1983-) (okleveles vegyészmérnök) Kirchner, Barbara
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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