Water structuring inside the cavities of cucurbit[n]urils (n = 5–8): a quantum-chemical forecast
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Inclusion Phenomena and Macrocyclic Chemistry"
DOI: 10.1007/s10847-017-0751-3
Abstract: In this work we report findings of the quantum-chemical examination of water structuring in the cavities of cucurbit[n]urils (CB[n]), n = 5–8 obtained within the density functional theory. The thermodynamically most stable structures of inclusion compounds (H2O)m@CB[n]… read more here.
Keywords: quantum chemical; cavities cucurbit; water; inside cavities ... See more keywords
Thermodynamics of calcium binding to heparin: Implications of solvation and water structuring for polysaccharide biofunctions.
Sign Up to like & getrecommendations! Published in 2025 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2504348122
Abstract: Heparan sulfates are found in all animal tissues and have essential roles in living systems. This family of biomacromolecules modulates binding to calcium ions (Ca2+) in low free energy reactions that influence biochemical processes from… read more here.
Keywords: water structuring; thermodynamics; heparin; energy ... See more keywords