Michele Cascella

Professor - Theoretical chemistry
Image of Michele Cascella
Norwegian version of this page
Phone +47-22855420
Room V 234 A
Visiting address Sem Sælands vei 26 None 0371 OSLO
Postal address Postboks 1033 0315 OSLO

Academic interests

  • Computational structural biology
  • Ab initio, hybrid QM/MM, classical molecular dynamics
  • Coarse grained and multiscale modelling


  • 2014-present Associate Professor in Computational Chemistry at University of Oslo, Norway
  • 2008-2013 Assistant Professor in Computational Chemistry at University of Bern, Switzerland (Swiss National Science Foundation Professorship)
  • 2004-2008 Postdoctoral fellow at Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland
  • 2000-2004 Ph.D. in Statistical and Biological Physics at International School for Advanced Studies (SISSA/ISAS) Trieste, Italy
  • 1994-2000 Degree in Chemistry, University or Rome "La Sapienza", Italy


  • Development of hybrid multiscale methods for simulations of large-scale systems
  • Computer simulations of lipophilic transporters of the Sec14-like family
  • Molecular investigations on bacterial drug resistance

Selected publications

- C. S. Bolze, R. E. Helbling, R. L. Owen, A. R. Pearson, G. Pompidor, F. Dworkowski, M. R. Fuchs, J. Furrer, M. Golczak, K. Palczewski, M. Cascella and A. Stocker
``Human cellular retinaldehyde binding protein has secondary thermal 9-cis-retinal isomerase activity";
J. Am. Chem. Soc. 136, 137-146 (2014)

- F. Collu and M. Cascella
``Multidrug resistance and efflux pumps: insights from molecular dynamics simulations";
Curr. Top. Med. Chem. 13, 3165-3183 (2013)

- R. E. Helbling, C. S. Bolze, M. Golczak, K. Palczewski, A. Stocker and M. Cascella
``Cellular Retinaldehyde Binding Protein - Different binding modes and micro-solvation patterns for high-affinity 9-cis and 11-cis-retinal substrates";
J. Phys. Chem. B 117, 10719-10729 (2013)

- M. Cascella, S. Bärfuss and A. Stocker
``Cis-retinoids and the chemistry of vision";
Arch. Biochem. Biophys. 539, 187-195 (2013)

- K. Ravi, M. Stach, T. Soares, T. Darbre, J.-L. Reymond and M. Cascella
``Electrostatics and flexibility drive membrane recognition and early penetration by antimicrobial peptide dendrimer bH1";
Chem. Commun. 49, 8821-8823 (2013)

- E. Spiga, D. Alemani, M. T. Degiacomi, M. Cascella and M. Dal Peraro
``Electrostatic-consistent coarse-grained potentials for molecular simulations of proteins";
J. Chem. Theory Comput. 9, 3515--3526 (2013)

- F. Collu, A. V. Vargiu, J. Dreier, M. Cascella and P. Ruggerone
``Recognition of Imipenem and Meropenem by RND-transporter MexB studied by computer simulations";
J. Am. Chem. Soc. 134, 19146-19158 (2012)

- R. E. Helbling, W. Aeschimann, F. Simona, A. Stocker and M. Cascella
``Engineering tocopherol selectivity in alpha-TTP - a combined in vitro / in silico study";
PLoS ONE 7, e49195 (2012)

- D. Alemani, F. Collu, M. Cascella and M. Dal Peraro
``A non-radial coarse-grained potential for proteins produces naturally stable secondary structure elements";
J. Chem. Theory Comput. 6, 315-324 (2010)

- M. Cascella, M. Neri, P. Carloni and M. Dal Peraro
``Topologically-based multipolar reconstruction of electrostatic interactions in multiscale simulations of proteins"
J. Chem. Theory Comput. 4, 1378-1385 (2008)

- M. Cascella, M. L. Cuendet, I. Tavernelli and U. Rothlisberger
``Optical spectra of Cu(II)-azurin by hybrid TDDFT-molecular dynamics simulations";
J. Phys. Chem. B 111, 10239-10247 (2007)

- M. Cascella, A. Magistrato, I. Tavernelli, P. Carloni and U. Rothlisberger
``Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa";
Proc. Natl. Acad. Sci. USA 103, 19641-19646 (2006)

- V. Garbuio, M. Cascella, L. Reining, R. Del Sole and O. Pulci
``Ab-initio calculation of optical spectra of liquids: many-body effects in the electronic excitations of water";
Phys. Rev. Lett. 97, 137402 (2006)

- M. Neri, C. Anselmi, M. Cascella, A. Maritan and P. Carloni
``Coarse-grained model of proteins incorporating atomistic detail of the active site";
Phys. Rev. Lett. 95, 218102 (2005)

- M. Cascella, C. Micheletti, U. Rothlisberger and P. Carloni
``Evolutionarily-conserved functional mechanics across pepsin-like and retroviral aspartic proteases";
J. Am. Chem. Soc. 127, 3734-3742 (2005)

- S. Raugei, M. Cascella and P. Carloni
``A proficient enzyme: insights on the mechanism of oroditine monophosphate decarboxylase from computer simulations";
J. Am. Chem. Soc. 126, 15730-15737 (2004) 


View all works in Cristin

  • Cascella, Michele (2018). Coarse grained models of protein and peptides using particles and fields.
  • Cascella, Michele (2018). Coarse-graining peptides -- From particles to fields.
  • Cascella, Michele (2018). Coarse-graining peptides -- from particles to fields.
  • Cascella, Michele (2018). Entropy-driven polymorphism in micellar aggregates of a charged surfactant — a multi-scale study.
  • Thorbjørnsrud, Helen Vikdal; Krengel, Ute & Cascella, Michele (2018). Escaping Mediocrity - Activity and Regulation of a Catalytically Inefficient Enzyme. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 1983.
  • Cascella, Michele (2017). Coarse-graining peptides -- From particles to fields.

View all works in Cristin

Published Feb. 4, 2014 2:03 PM - Last modified Feb. 4, 2014 3:10 PM