1,261 research outputs found
Ab-initio molecular dynamics of solute-solvent systems based on non periodic boundary conditions: applications to spectroscopic properties
No full text
Integrazione di metodi ibridi QM/MM con rappresentazioni discrete e continue del solvente per lo studio di sistemi molecolari di grandi dimensioni. Aspetti statici e dinamici.
No full textFrom implicit solvent approaches to non periodic boundary conditions in the study of aquo ions
No full text
Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation
No full textFluorescent Proteins are widely studied for their multiple applications in technological and biotechnological fields. Despite this, they continue to represent a challenge in terms of a complete understanding of all the non-equilibrium photo-induced processes that rule their properties. In this context, a theoretical-computational approach can support experimental results in unveiling and understanding the processes taking place after electronic excitation. A non-standard cyan fluorescent protein, psamFP488, is characterized by an absorption maximum that is blue-shifted in comparison to other cyan fluorescent proteins. This protein is characterized by an extended Stokes shift and an ultrafast (170 fs) excited state proton transfer. In this work, a theoretical-computational study, including excited state ab initio dynamics, is performed to help understanding the reaction mechanism and propose new hypotheses on the role of the residues surrounding the chromophore. Our results suggest that the proton transfer could be indirect toward the acceptor (Glu167) and involves other residues surrounding the chromophore, despite the ultrafast kinetics
Emerging technologies in solid drug delivery: An interview with Nadia Passerini
No full textNadia Passerini is interviewed by Hannah Makin, Commission Editor. Nadia Passerini is Associate Professor of Pharmaceutical Technology at the University of Bologna (Bologna, Italy). She obtained the degree in Pharmaceutical Chemistry and Technology at the University of Bologna in 1992 and the PhD in Pharmaceutical Science in 1997. Her research focuses on the study of drug delivery systems, developing new technologies and new apparatus for the production of solid dosage forms (microparticles, granules and tablets), which can optimize the bioavailability of drugs according to the specific needs of the therapy. Furthermore, she is interested in the solid-state characterization of the produced delivery systems in order to correlate their physicochemical properties to the in vitro release of the drugs. Currently, her research focuses in particular on the production and characterization of microparticles produced by the spray congealing technology. She is author of over 50 international peer-reviewed publications and over 50 contributions (poster and oral presentations) to national and international conferences
INTERPRETAZIONE DI METODI IBRIDI QM/MM CON RAPPRESENTAZIONI DISCRETE E CONTINUE DEL SOLVENTE PER LO STUDIO DI SISTEMI MOLECOLARI DI GRANDI DIMENSIONI. ASPETTI STATICI E DINAMICI
No full text- …
