ListarDepartament: Química Inorgànica i Orgànica por tema "molecular dynamics"
Mostrando ítems 1-4 de 4
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Elucidating the Dual Mode of Action of Dipeptidyl Enoates in the Inhibition of Rhodesain Cysteine Proteases
Wiley (2021-04-14)A computational study of the two possible inhibition mechanisms of rhodesain cysteine protease by the dipeptidyl enoate Cbz-Phe-Leu-CH=CH−CO2C2H5 has been carried out by means of molecular dynamics simulations with hybrid ... -
Rim, Side Arms, and Cavity: Three Sites for the Recognition of Anions by Tetraazolium Resorcinarene Cavitands
Wiley (2016-09)Two tetrabenzoimidazolium-resorcinarene cavitands were prepared and used for the recognition of chloride, bromide, iodide, cyanide, nitrate, perchlorate, hexanoate, benzenesulfonate, and p-toluenesulfonate. Binding affinities ... -
Self-assembled multivalent (SAMul) ligand systems with enhanced stability in the presence of human serum
Royal Society of Chemistry (2019)Self-assembled cationic micelles are an attractive platform for binding biologically-relevant polyanions such as heparin. This has potential applications in coagulation control, where a synthetic heparin rescue agent could ... -
Self‐assembly and chiroptical properties in supramolecular complexes of adenosine phosphates and guanidinium‐bispyrene
Wiley (2018-06)Supramolecular systems that respond to the hydrolysis of adenosine phosphates (APs) are attractive for biosensing and to fabricate bioinspired self‐assembled materials. Here, we report on the formation of supramolecular ...