Staff Directory

About Danilo Roccatano

Danilo Roccatano is a Senior Lecturer in Applied Mathematics in College of Science Danilo Roccatano was born in Frosinone, Italy. In 1997, he was awarded his PhD in chemistry discussing a thesis on advanced Molecular Dynamics methods to study complex molecular systems at the Department of Chemistry of the University of Rome “La Sapienza”, Italy. From 1996, he worked as postdoc in the group of Prof. H.J.C. Berendsen at Chemistry departments at the University of Groningen in the Netherlands. In 2001, he moved back in Italy with two research fellowships, the first one at the University of Rome “La Sapienza” followed by one at the University of L’Aquila. In 2003, he started a senior researcher position at the International University Bremen (Germany).  In July 2005, he was promoted to University Lecturer in Chemistry, Computational Chemistry, and, later in 2009, as assistant professor in Biochemical Engineering at the same university (renamed Jacobs University Bremen). Since then, he is leading a computational chemistry and biochemistry group, which attracted funding and students from different Germany national research agencies (DFG, BMBF, DAAD), EU, and biotech companies (EVONIK, BASF, BRAIN). In October 2015, he started the Senior Lecturer position in Applied Mathematics at the the University of Lincoln.


  • PhD in Chemistry — University of Rome “La Sapienza”, Italy, 1997
  • Laurea in Chimica (equ. to MSc in Chemistry) — University of Rome “La Sapienza”, Italy, 1993


  • Young Research Grant — University of L’Aquila, Italy,
  • Research grant for the development of Molecular Dynamics program on parallel computer “Quadrics” — Supercomputer center CASPUR,  Rome, Italy,


Editorial board member of PLOS ONE (since Oct. 2012). Project reviewer for PRACE (EU), Gauss Centre for Supercomputing (GCS) Large Scale Projects, the Netherlands Organisation for Scientific Research (NWO).

Orcid ID


Research Interests

  • Bioinformatics

  • developing new docking or conformational space sampling methods

  • force field development for solvents or small molecules

  • parallel computing

  • peptide stability in non-aqueous solvent

  • properties of ions and small molecules in solutions

  • protein dynamics

  • Protein folding

  • structural biology

Research Projects

  • Molecular Simulation Studies of the interaction of weakly coordinating ions with biological interfaces — Norddeutscher Verbund zur Foerderung des Hoch- und Hoechstleistungsrechnens (HLRN) in 2010
  • Study of interaction mechanism of block polymers with biological interface — Deutschen Forschungsgemeinschaft (DFG) in 2009
  • Nucleasen und Proteasen mit verbesserten Eigenschaften für die molekulare Präanalytik — The Federal Ministry of Education and Research (Bundesministerium für Bildung und Forschung) in 2008
  • OXYZIME: Effective re-design of oxidative enzymes for green chemistry — European Union in 2008

Research in the Lincoln Repository

Professional Affiliations

  • American Chemical Society — member