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

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

August 20, 2016
by Danilo Roccatano
Comments Off on Molecular Properties of Astaxanthin in Water/Ethanol Solutions from Computer Simulations

Molecular Properties of Astaxanthin in Water/Ethanol Solutions from Computer Simulations

Khadga Jung Karki, Susruta Samanta, and Danilo Roccatano* J. Phys. Chem. B, August 2016 DOI: 10.1021/acs.jpcb.6b06055 Astaxanthin (AXT) is a reference model of xanthophyll carotenoids, which is used in medicine and food industry, and has potential applications in nanotechnology. Because of its importance, there … Continue reading

April 5, 2016
by Danilo Roccatano
Comments Off on Strings-to-Rings Transition and Anti-parallel Dipole Alignment in Two-Dimensional Methanols

Strings-to-Rings Transition and Anti-parallel Dipole Alignment in Two-Dimensional Methanols

Ronen Zangi and Danilo Roccatano Nano Lett. 2016, DOI: 10.1021/acs.nanolett.6b00460 Structural order emerging in the liquid state necessitates a critical degree of anisotropy of the molecules. For example, liquid crystals and Langmuir monolayers require rod/disc-shaped and long chain amphiphilic molecules, respectively, … Continue reading