Host–guest interactions between octa acid and cations/nucleobases
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DOI: 10.1002/jcc.25097
Abstract: The nature of host–guest interaction in between octa acid cavitand (OA) and some representative cationic guests (Li+, Na+, K+, Be+2, Mg+2, Ca+2, Li3O+, Na3O+, K3O+) as well as heterocyclic moieties like [adenine (A), guanine (G),… read more here.
Keywords: guest interactions; interactions octa; host guest; octa acid ... See more keywords
Binding free energies in the SAMPL6 octa-acid host–guest challenge calculated with MM and QM methods
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-018-0158-2
Abstract: We have estimated free energies for the binding of eight carboxylate ligands to two variants of the octa-acid deep-cavity host in the SAMPL6 blind-test challenge (with or without endo methyl groups on the four upper-rim… read more here.
Keywords: challenge; free energies; binding free; host guest ... See more keywords
Modelling the Encapsulation of 3-Hydroxyflavone with Cyclodextrin and Octa Acid and Comparing Their Differences
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DOI: 10.3390/molecules28093966
Abstract: The 3-hydroxyflavone (3-HF) is one of the common fluorescence probes. It has two distinct fluorescence bands: normal form and tautomer form. However, 3-hydroxyflavone has poor performance in water because of hydrogen bonding perturbation. The utilization… read more here.
Keywords: octa acid; chemistry; form; hydroxyflavone ... See more keywords