Computational Chemical Physics Group

Exploring Nature With Computer Simulations

April 20, 2017
by Danilo Roccatano
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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

August 20, 2016
by Danilo Roccatano
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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

February 3, 2016
by Danilo Roccatano
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Invited Seminar at Norwich

On 3rd February 2016, Danilo Roccatano visited the School of Computing Science of the University of East Anglia in Norwich hosted by Dr Steven Hayward. He gave the invited seminar: Study of Interaction Mechanisms of Block Copolymers with Biological Interfaces … Continue reading