20.500.12556/RUL-181390 The application of Kirkwood-Buff theory to study hydration properties of $\alpha$-amino acids Protein conformational stability and function depend on non-covalent interactions that are strongly influenced by the surrounding environment. To explore protein properties, amino acids are often utilized as model systems. In this study, we determined the densities of seven α-amino acids in aqueous solutions between 278.15 K and 308.15 K and calculated the apparent molar volumes. Linear extrapolation yielded standard molar volumes, which were analyzed to characterize amino-acid hydration. The contributions of side chains to the standard molar volume were determined relative to glycine. The standard molar volume increased with temperature, indicating reduced electrostriction of water around the amino acids, consistent with lower hydration numbers at higher temperatures. We employed the Ornstein-Zernike integral equation with hypernetted-chain closure and a coarse-grained Lennard-Jones bead model to calculate pair correlation functions and Kirkwood-Buff integrals, from which standard molar volumes were obtain. The model reproduced the experimental standard molar volumes very well. amino acids apparent molar volume standard molar volume hydration number integral equation Kirkwood-Buff theory aminokisline navidezni molski volumen standardni molski volumen hidratacijsko število integralna enačba Kirkwood-Buffova teorija true false true Angleški jezik Ukrajinski jezik Članek v reviji 2026-04-03 12:48:34 2026-04-03 12:48:36 2026-04-04 04:47:29 0000-00-00 00:00:00 2026 0 0 11 str. iss. 1, art. 13801 Vol. 29 2026 0000-00-00 Zaloznikova Objavljeno NiDoloceno 0000-00-00 0000-00-00 0000-00-00 577.322 1607-324X 10.5488/CMP.29.13801 274187779 RAZ_Stefanic_Zala_2026.pdf RAZ_Stefanic_Zala_2026.pdf 1 6CDEF7FA117A7287338FE97997D6DB03 0f62e6a79a50b1903d8de55138a28b2ead57eee2ecbfda7c018f4518efc51a6a ea916afe-2f4a-11f1-b0ab-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=231813 https://cmpj2.icmp.lviv.ua/index.php/cmpj/article/view/252 1 821abac0-2f4a-11f1-b0ab-0050569b8976 https://repozitorij.uni-lj.si/Dokument.php?lang=slv&id=231811 Fakulteta za kemijo in kemijsko tehnologijo 0 0 0