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) 


  • Bore, Sigbjørn Løland; Kolli, Hima Bindu; Kawakatsu, Toshihiro; Milano, Giuseppe & Cascella, Michele (2019). Mesoscale Electrostatics Driving Particle Dynamics in Nonhomogeneous Dielectrics. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  15(3), s 2033- 2041 . doi: 10.1021/acs.jctc.8b01201
  • Castro, Abril C.; Fliegl, Heike; Cascella, Michele; Helgaker, Trygve; Repisky, Michal; Komorovsky, Stanislav; Medrano, María Ángeles; Quiroga, Adoración G. & Swart, Marcel (2019). Four-component relativistic 31P NMR calculations for: Trans -platinum(ii) complexes: Importance of the solvent and dynamics in spectral simulations. Dalton Transactions.  ISSN 1477-9226.  48(23), s 8076- 8083 . doi: 10.1039/c9dt00570f
  • Bore, Sigbjørn Løland; Milano, Giuseppe & Cascella, Michele (2018). Hybrid Particle-Field Model for Conformational Dynamics of Peptide Chains. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14(2), s 1120- 1130 . doi: 10.1021/acs.jctc.7b01160 Full text in Research Archive.
  • Correa, Andrea; Cascella, Michele; Scotti, Nicola; Zaccheria, Federica; Ravasio, Nicoletta & Psaro, Rinaldo (2018). Mechanistic insights into formic acid dehydrogenation promoted by Cu-amino based systems. Inorganica Chimica Acta.  ISSN 0020-1693.  470, s 290- 294 . doi: 10.1016/j.ica.2017.06.043
  • Jaschonek, Stefan; Cascella, Michele; Gauss, Jurgen; Diezemann, Gregor & Milano, Giuseppe (2018). Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers. Biochemical and Biophysical Research Communications - BBRC.  ISSN 0006-291X.  498(2), s 327- 333 . doi: 10.1016/j.bbrc.2017.10.132
  • Kolli, Hima Bindu; De Nicola, Antonio; Bore, Sigbjørn Løland; Schäfer, Ken; Diezemann, Gregor; Gauss, Jürgen; Kawakatsu, Toshihiro; Lu, Zhong-Yuan; Zhu, You-Liang; Milano, Giuseppe & Cascella, Michele (2018). Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment. Journal of Chemical Theory and Computation.  ISSN 1549-9618.  14(9), s 4928- 4937 . doi: 10.1021/acs.jctc.8b00466
  • Peltzer, Raphael Mathias; Kolli, Hima Bindu; Stocker, Achim & Cascella, Michele (2018). Self-assembly of alpha-tocopherol transfer protein nanoparticles: a patchy-protein model. Journal of Physical Chemistry B.  ISSN 1520-6106.  122(28), s 7066- 7072 . doi: 10.1021/acs.jpcb.8b05936
  • Sommer, Theis; Bjerregaard-Andersen, Kaare; Uribe, Lalita; Etzerodt, Michael; Diezemann, Gregor; Gauss, Jürgen; Cascella, Michele & Morth, Jens Preben (2018). A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase. Scientific Reports.  ISSN 2045-2322.  8(13104), s 1- 11 . doi: 10.1038/s41598-018-31259-y
  • Uribe, Lalita; Diezemann, Gregor; Gauss, Jürgen; Morth, Jens Preben & Cascella, Michele (2018). Structural origin of metal specificity in isatin hydrolase from Labrenzia aggregata investigated by computer simulations. Chemistry - A European Journal.  ISSN 0947-6539.  24(20), s 5074- 5077 . doi: 10.1002/chem.201705159
  • Aeschimann, Walter; Staats, Stefanie; Kammer, Stephan; Olieric, Natacha; Jeckelmann, Jean-Marc; Fotiadis, Dimitrios; Netscher, Thomas; Rimbach, Gerald; Cascella, Michele & Stocker, Achim (2017). Self-assembled α-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier. Scientific Reports.  ISSN 2045-2322.  7(1) . doi: 10.1038/s41598-017-05148-9
  • Peltzer, Raphael Mathias; Eisenstein, Odile; Nova, Ainara & Cascella, Michele (2017). How Solvent Dynamics Controls the Schlenk Equilibrium of Grignard Reagents: A Computational Study of CH3MgCl in Tetrahydrofuran. Journal of Physical Chemistry B.  ISSN 1520-6106.  121(16), s 4226- 4237 . doi: 10.1021/acs.jpcb.7b02716 Full text in Research Archive.
  • Pizzirusso, Antonio; De Nicola, Antonio; Sevink, G J Agur; Correa, Andrea; Cascella, Michele; Kawakatsu, Toshihiro; Rocco, Mattia; Zhao, Ying; Celino, Massimo & Milano, Giuseppe (2017). Biomembrane solubilization mechanism by Triton X-100: A computational study of the three stage model. Physical Chemistry, Chemical Physics - PCCP.  ISSN 1463-9076.  19(44), s 29780- 29794 . doi: 10.1039/c7cp03871b
  • Soares, Thereza; Vanni, Stefano; Milano, Giuseppe & Cascella, Michele (2017). Toward Chemically Resolved Computer Simulations of Dynamics and Remodeling of Biological Membranes. The Journal of Physical Chemistry Letters.  ISSN 1948-7185.  8, s 3586- 3594 . doi: 10.1021/acs.jpclett.7b00493
  • Cascella, Michele & Vanni, Stefano (2016). Toward accurate coarse-graining approaches for protein and membrane simulations. Chemical Modelling.  ISSN 1472-0965.  12, s 1- 52 . doi: 10.1039/9781782622703-00001
  • Cascella, Michele & Vanni, Stefano (2016). Toward accurate coarse-graining approaches for protein and membrane simulations. Spectroscopic Properties of Inorganic and Organometallic Compounds (SPR).  ISSN 0584-8555.  12, s 1- 52 . doi: 10.1039/9781782622703-00001
  • Cascella, Michele; Dal Peraro, Matteo & De Vivo, Marco (2015). Computational Chemistry Strategies Tackling Function and Inhibition of Pharmaceutically Relevant Targets, In Zaheer Ul-Haq & Jeffry Madura (ed.),  Frontiers in Computational Chemistry, Vol. 1.  Bentham eBooks.  ISBN 978-1-60805-865-5.  Chapter 8.  s 290 - 343
  • Cascella, Michele & Vanni, Stefano (2015). Toward accurate coarse-graining approaches for protein and membrane simulations, In Jan-Ole Oswig & Michael Springborg (ed.),  Specialist Periodical Reports - Chemical Modelling Vol. 12.  Royal Society of Chemistry.  ISBN 978-1-78262-115-7.  Chapter 1.  s 1 - 52
  • Christen, Monika; Marcaida, Maria J.; Lamprakis, Christos; Aeschimann, Walter; Vaithilingam, Jathana; Schneider, Petra; Hilbert, Manuel; Schneider, Gisbert; Cascella, Michele & Stocker, Achim (2015). Structural insights on cholesterol endosynthesis: Binding of squalene and 2,3-oxidosqualene to supernatant protein factor. Journal of Structural Biology.  ISSN 1047-8477.  190(3), s 261- 270 . doi: 10.1016/j.jsb.2015.05.001
  • Garbuio, Viviana; Cascella, Michele; Kupchak, Igor; Pulci, Olivia & Seitsonen, Ari Paavo (2015). Proton disorder in cubic ice: Effect on the electronic and optical properties. Journal of Chemical Physics.  ISSN 0021-9606.  143(8) . doi: 10.1063/1.4929468
  • Geng, Yan; Yi, Chenyi; Bircher, Martin Peter; Decurtins, Silvio; Cascella, Michele; Grätzel, Michael & Liu, Shi-Xia (2015). Anthanthrene dye-sensitized solar cells: Influence of the number of anchoring groups and substitution motif. RSC Advances.  ISSN 2046-2069.  5(119), s 98643- 98652 . doi: 10.1039/c5ra21917e
  • Lamprakis, Christos; Stocker, Achim & Cascella, Michele (2015). Mechanisms of recognition and binding of α-TTP to the plasma membrane by multi-scale molecular dynamics simulations. Frontiers in Molecular Biosciences.  ISSN 2296-889X.  2 . doi: 10.3389/fmolb.2015.00036 Full text in Research Archive.
  • Amacher, Anneliese; Yi, Chenyi; Yang, Jiabao; Bircher, Martin Peter; Fu, Yongchun; Cascella, Michele; Grätzel, Michael; Decurtins, Silvio & Liu, Shi-Xia (2014). A quinoxaline-fused tetrathiafulvalene-based sensitizer for efficient dye-sensitized solar cells. Chemical Communications.  ISSN 1359-7345.  50(49), s 6540- 6542 . doi: 10.1039/c4cc02696a
  • Helbling, Rachel E; Lamprakis, Christos; Aeschimann, Walter; Bolze, Cristin S; Stocker, Achim & Cascella, Michele (2014). Mechanisms of ligand-protein interaction in Sec-14-like transporters investigated by computer simulations. Chimia (Basel).  ISSN 0009-4293.  68(9), s 615- 619 . doi: 10.2533/chimia.2014.615
  • Palczewska, Grazyna; Vinberg, Frans; Stremplewski, Patrycjusz; Bircher, Martin P; Salom, David; Komar, Katarzyna; Zhang, Jianye; Cascella, Michele; Wojtkowski, Maciej; Kefalov, Vladimir J & Palczewski, Krzysztof (2014). Human infrared Vision is triggered by two-photon chromophore isomerization. Proceedings of the National Academy of Sciences of the United States of America.  ISSN 0027-8424.  111(50), s E5445- E5454 . doi: 10.1073/pnas.1410162111

View all works in Cristin

  • Heim, Joël Benjamin; Krengel, Ute; Prydz, Kristian & Cascella, Michele (2019). Pulling the “sweet tooth” of bacterial toxins – An investigation using X-ray crystallography and carbohydrate interaction analysis. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2089.
  • 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.
  • Cascella, Michele (2018). Hybrid particle field models for peptide chains.
  • Cascella, Michele (2018). Hybrid particle-field molecular dynamics: state of the art and challenges.
  • Cascella, Michele (2018). Toward Molecular-Resolved Mesoscale Simulations of Soft Matter.
  • Peltzer, Raphael Mathias; Cascella, Michele; Pedersen, Thomas Bondo & Helgaker, Trygve (2018). Multi-scale computational modelling of bio-chemical systems in the condensed phase. Series of dissertations submitted to the Faculty of Mathematics and Natural Sciences, University of Oslo.. 2058.
  • 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.
  • Cascella, Michele (2015). A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers.
  • Cascella, Michele (2015). A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers.
  • Cascella, Michele (2015). A Native Human Protein Nanoconstruct with Acquired Transcytocic Properties through Endothelial Barriers.
  • Cascella, Michele (2015). Beyond Millisecond Dynamics of Large Macromolecular Systems Using Coarse-Grained and Hybrid Particle/Field Approaches.
  • Cascella, Michele (2015). Discovery of a Novel Enzymatic Function in Cellular Retinal Binding Protein.
  • Cascella, Michele (2014). Lipid recognition and exchange mechanisms in transporters of the Sec-14 like family.
  • Cascella, Michele (2014). Lipophilic transporters of the Sec 14-like family: structure, dynamics, and function explored by computer simulations.
  • Cascella, Michele (2014). Modulation of protein function by micro-solvation effects: the puzzling case of cis-retinal binding in CRALBP.
  • Cascella, Michele (2014). Multi-scale simulation of proteins: from the Schroedinger equation to coarse grained modelling.
  • Cascella, Michele (2014). Multi-scale simulations of proteins: from the Schroedinger equation to coarse-grained modelling.

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