Computational Biophysical Chemistry Group

Exploring Nature With Computer Simulations

May 11, 2018
by Danilo Roccatano
Comments Off on Modular Assembly of Proteins on Nanoparticles

Modular Assembly of Proteins on Nanoparticles

I have recently contributed to a proof of concept study published in the prestigious  Nature Communication Journal (doi:10.1038/s41467-018-03931-4) [1]. The study involved collaborations with experimental groups across the University of Lincoln (UoL), the University of Molise (Italy) and the Royal … Continue reading

September 9, 2017
by Danilo Roccatano
Comments Off on Patterns in Nature: a Mathematical View

Patterns in Nature: a Mathematical View

Scientists have found inspiration for their ideas by observing the nature. The symmetries and regularity in the forms and patterns in Nature have been very likely the stimulus towards the foundation of the Euclidian geometry. In the 14th century, several … Continue reading

April 20, 2017
by Danilo Roccatano
Comments Off on Adsorption mechanism of an antimicrobial peptide on carbonaceous surfaces: A molecular dynamics study

Adsorption mechanism of an antimicrobial peptide on carbonaceous surfaces: A molecular dynamics study

 Danilo Roccatano, Edita Sarukhanyan, and Ronen Zangi The Journal of Chemical Physics 146, 074703 (2017); doi: http://dx.doi.org/10.1063/1.4975689     Cover Page Peptides are versatile molecules with applications spanning from biotechnology to nanomedicine. They exhibit a good capability to unbundle carbon nanotubes (CNT) by improving … Continue reading

April 19, 2017
by Danilo Roccatano
Comments Off on Citrate Synthase a Pac-Enzyme

Citrate Synthase a Pac-Enzyme

Citrate Synthase (CS) is an enzyme localized in the mitochondria of our cells where it plays an important role in the aerobic respiration cycle by transforming oxaloacetate molecules (on the right side of the picture) in citrate (on the top … Continue reading

October 20, 2016
by Danilo Roccatano
Comments Off on Molecular Machines

Molecular Machines

In my recent public talk at the Gravity Fields Festival 2016, I have shown several models of molecular machines,  I have added some of them to this blog with the details on their construction. The models have been generated using a small … Continue reading