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Author

T. Hrenar

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Open access Sep 2026

Comparative computational and thermodynamic study of cation complexation by tetra-O-2-oxopropyl-substituted calix[4]arene atropisomers.

The binding of alkali and alkaline earth metal cations by 1,2-alternate (L12) and 1,3-alternate (L13) conformational isomers of a lower-rim calix[4]arene ketone derivative was investigated in vacuo and in explicit acetonitrile and methanol solvents by means of classical molecular dynamics simulations and quantum chemic...

Matija Modrušan, Jakov Borovec, Andrea Usenik et al. · 0 citations
Open access Jul 2026

Behind substrate specificity switch in lactate dehydrogenase: Active-site loop dynamics and epistatic enhancement.

Substrate specificity in lactate dehydrogenases (LDHs) controls metabolic flux and remains a central challenge in enzyme engineering, particularly when closely related substrates differ by only a single carboxylate group. Although Q102 (equivalent to Gln86 in Geobacillus stearothermophilus L-LDH) is recognized as a can...

Hanfeng Cai, S. Shulami, T. Hrenar et al. · 0 citations

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