• How procyanidin C1 sticks to collagen : the role of proline rings 

    Petelski, Andre Nicolai; Pamies, Silvana Carina; Sosa, Gladis Laura (2021-05-29)
    Molecular interactions between proteins and polyphenols are responsible for many natural phenomena like colloidal turbidity, astringency, denaturation of enzymes and leather tanning. Although these phenomena are well known, ...
  • Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid 

    Petelski, Andre Nicolai; Pamies, Silvana Carina; Sejas, Agustín Gabriel; Peruchena, Nélida María; Sosa, Gladis Laura (2019-02-25)
    Supramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studiedthe effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid ...
  • Impact of covalent modifications on the hydrogen bond strengths in diaminotriazine supramolecules 

    Petelski, Andre Nicolai; Pamies, Silvana Carina; Márquez, María Josefina; Peruchena, Nélida María; Sosa, Gladis Laura (2022-04-14)
    Melamine (M) is a popular triamine triazine compound in the field of supramolecular materials. In this work, we have computationally investigated how substituents can be exploited to improve the binding strength of M ...
  • Understanding the chloride affinity of barbiturates for anion receptor design 

    Petelski, Andre Nicolai; Márquez, María Josefina; Pamies, Silvana Carina; Sosa, Gladis Laura; Peruchena, Nélida María (2021-02-25)
    Due to their potential binding sites, barbituric acid (BA) and its derivatives have been used in metal coordination chemistry. Yet their abilities to recognize anions remain unexplored. In this work, we were able to identify ...