Un articolo di Michele Nottoli, dottorando del nostro dipartimento e primo autore della pubblicazione, è stato selezionato dagli editori della rivista "Physical Chemistry Chemical Physics" come "PCCP Hot Article 2020" e reso accessibile a tutti gratuitamente fino al 30 Novembre 2020.
L'articolo è scaricabile al seguente indirizzo: https://pubs.rsc.org/en/content/articlelanding/2020/cp/d0cp03688a#!divAbstract
We present the analysis of the binding mechanism of a copper phthalocyanine (Alcian Blue-tetrakis(methylpyridinium) chloride, ABTP) to natural calf thymus DNA, G-quadruplexes and synthetic RNA polynucleotides in the form of double (poly(A)·poly(U)) or triple strands (poly(A)·2poly(U)). We show that apparent binding parameters can be calculated, which provide information on the binding mechanisms.
We present the implementation of excited state Born–Oppenheimer molecular dynamics (BOMD) using a polarizable QM/MM approach based on a time-dependent density functional theory (TDDFT) formulation and the AMOEBA force field. The implementation relies on an interface between Tinker and Gaussian software and it uses an algorithm for the calculation of QM/MM energy and forces which scales linearly with the number of MM atoms.
Congratulations to our Ph.D. students Noemi Poma, Federico Vivaldi and Andrea Bonini for their scientific publication entitled “A graphenic and potentiometric sensor for monitoring the growth of bacterial biofilms” in the journal “Sensors and Actuators B: Chemical”. Biofilm development on surfaces represents one of the most challenging issues in the medical field.
