Sara Fortuna


e-mail: s.fortuna at


Past: Research Fellow and coordinator of the MONALISA Theory section, University of Udine.

Now: TALENTS3 fellow at Center for biomedical sciences and engineering, University of Nova Gorica (Slovenia), and SISSA, Trieste (Italy).

Contract professor of Practical Informatics, Pharmacy and CTF, Department of Chemical and Pharmaceutical Sciences, University of Trieste.


23/10/2017 JOIN US at the IOP Workshop: Self-Assembly, Recognition, and Applications (SARA) 2017, Univeristy of Lincoln UK, 14 December 2017 (deadline: 21 November 2017 )

29/11/2016 Dr. Fortuna has been awarded an AIRC MFAG research grant (225,00€, 3 years) with the project "Computational design of customised nanobodies for oncology applications: prognostic candidates for HER2 as first case"

08/12/2016 Dr. Fortuna has been awarded a RSC Research Fund Grant (2,700£) with the project "Computational design of bidentate binders of increased affinity and selectivity"

The MONALISA Theory section has been set-up in the framework of the ERC/AIRC projects led by Prof.G.Scoles to complement the experimental activity of the MONALISA Medical Group and the MONALISA AFM group both set-up under the same framework. Main aim of the MONALISA Theory section is to provide novel theoretical solutions to problem of medical interest. In particular, the group (M.Soler, A.Russo, C.Dongmo) is currently working on developing new peptide-based nanodevices.

Sara Fortuna has been awarded her PhD in Chemistry from Warwick University in September 2010 and, after spending two years in SISSA in Dr. Fabris group looking at metal-supported organometallic nanostructures, she is now working in Prof.Scoles group in the Department of Medical and Biological Sciences at the University of Udine on a project entitled “Molecular Simulations for Nanomedicine”.
Her area of expertise is in the multiscale modelling of noncovalently bound molecular systems. She acquired competences in both soft-matter (lattice and off-lattice models, Monte Carlo and molecular dynamics simulations) and DFT techniques. This skill set is suitable for and transferable to the study of the structure-properties relationship of a large variety of chemical systems. Now her research mainly focuses on the peptide-protein interactions for the optimisation of peptide-based binders for molecular recognition in the framework of the MONALISA Theory section.


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Refereed Papers in Journals

  1. M.A. Soler, S. Fortuna, A. de Marco, A. Laio
    Binding affinity prediction of nanobody-protein complexes by scoring of molecular dynamics trajectories (2018 PCCP HOT Article!)
    Phys. Chem. Chem. Phys., 2018, 20, 3438-3444.
  2. T.W. White, D.A. Duncan, S. Fortuna, Y.-L. Wang, B. Moreton, T.-L. Lee, P. Blowey, G. Costantini, D.P. Woodruff
    A structural investigation of the interaction of oxalic acid with Cu(110)
    Surf. Sci., 2018, 668, pp 134-143.
  3. M.A. Soler, S. Fortuna
    Influence of linker flexibility on the binding affinity of bidentate binders
    J. Phys. Chem. B, 2017, 121 (16), pp 3918-3924.
  4. S. Fortuna, D.L. Cheung
    Design principles for the formation of ordered patterns in binary mixtures of colloidal particles on spherical droplets
    Colloid and Interface Science Communications, 2017, 17, 10-13.
  5. M.A. Soler, A. Rodriguez, A. Russo, A. Feyisara Adedeji, C.J. Dongmo Foumthuim, C. Cantarutti, E. Ambrosetti, L. Casalis, A. Corazza, G. Scoles, D. Marasco, A. Laio, S. Fortuna
    Computational design of cyclic peptides for the customized oriented immobilization of globular proteins
    Phys. Chem. Chem. Phys., 2017, 19, 2740-2748.
  6. M.A. Soler, A. de Marco, S. Fortuna
    Molecular dynamics simulations and docking enable to explore the biophysical factors controlling the yields of engineered nanobodies     Access the recommendation on F1000Prime
    Sci. Rep., 2016, 6, 34869.
  7. S. Fortuna
    Oxalic acid adsorption states on the clean Cu(110) surface
    Surf. Sci., 2016, 653, pp  41-44
  8. S. Fortuna, D.L. Cheung, K. Johnston
    Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states: a lattice-model view
    J. Chem. Phys., 2016, 144(13), 134707.
  9. F. Fogolari, C.J. Dongmo Foumthuim, S. Fortuna, M.A. Soler, A. Corazza, G. Esposito
    Accurate estimation of the entropy of rotation-translation probability distributions
    J. Chem. Theory Comput., 2016, 12 (1), pp 1-8
  10. S. Fortuna, F. Fogolari, G. Scoles
    Chelating effect in short polymers for the design of bidentate binders of increased affinity and selectivity
    Sci. Rep., 2015, 5, 15633.
  11. A. Russo, P.L. Scognamiglio, R.P. Hong Enriquez, C. Santambrogio, R. Grandori, D. Marasco, A. Giordano, G. Scoles, and S. Fortuna
    In silico generation of peptides by replica exchange Monte Carlo: Docking-based optimization of maltose-binding-protein ligands
    PLoS ONE, 2015, 10(8): e0133571.
  12. F. Fogolari, A. Corazza, S. Fortuna, M.A. Soler, B. VanSchouwen, G. Brancolini, S. Corni, G. Melacini, and G. Esposito
    Distance-based configurational entropy of proteins from molecular dynamics simulations
    PLoS ONE, 2015, 10(7): e0132356
  13. P. Gargiani, G. Rossi, R. Biagi, V. Corradini, M. Pedio, S. Fortuna, A. Calzolari, S. Fabris, J. Criginski Cezar, N. Brookes, and M.G. Betti
    Spin and orbital configuration of metal phthalocyanine chains assembled on the Au(110) surface
    Phys. Rev. B, 2013, 87, 165407
  14. M.G. Betti, P. Gargiani, C. Mariani, R. Biagi, J. Fujii, G. Rossi, A. Resta, S. Fabris, S. Fortuna, X. Torrelles, M. Kumar, M. Pedio
    Structural phases of ordered FePc-nanochains self-assembled on Au(110)
    Langmuir, 2012, 28 (37), pp 13232-13240
  15. M.G. Betti, P. Gargiani, C. Mariani, S. Turchini, N. Zema, S. Fortuna, A. Calzolari, and S. Fabris
    Formation of Hybrid Electronic States in FePc Chains Mediated by the Au(110) Surface
    J. Phys. Chem. C, 2012, 116 (15), pp 8657-8663
  16. S. Fortuna, P. Gargiani, M.G. Betti, C. Mariani, A. Calzolari, S. Modesti, and S. Fabris
    Molecule-Driven Substrate Reconstruction in the Two-Dimensional Self-Organization of Fe-Phthalocyanines on Au(110)
    J. Phys. Chem. C, 2012, 116 (10), pp 6251-6258
  17. R. Chen, D. J. G. Pearce, S. Fortuna, D. L. Cheung, and S. A. F. Bon
    Polymer Vesicles with a Colloidal Armor of Nanoparticles
    J. Am. Chem. Soc., 2011, 133 (7), pp 2151-2153
  18. S. Fortuna, and A. Troisi
    Agent based modelling for the 2D molecular self-organization of realistic molecules
    J. Phys. Chem. B, 2010, 114 (31), pp 10151-10159
  19. S. Fortuna, D. L. Cheung, and A. Troisi
    Hexagonal lattice model of the patterns formed by hydrogen-bonded molecules on the surface
    J. Phys. Chem. B, 2010, 114 (5), pp 1849-1858
  20. S. Fortuna, and A. TroisiLangmuir 2009 COVER
    An artificial intelligence approach for modeling molecular self-assembly: Agent Based simulations of rigid molecules
    J. Phys. Chem. B, 2009, 113 (29), pp 9877-9885
  21. S. Fortuna, C. A. L. Colard, A. Troisi, and S. A. F. Bon
    Packing patterns of silica nanoparticles on surfaces of armored polystyrene latex particles
    Langmuir, 2009, 25 (21), pp 12399-12403 (COVER ARTICLE)

Monalisa Group

Department of Medical and Biological Sciences - University of Udine - Piazzale Kolbe, 4 - 33100 Udine - Italy

WEBMASTER: Sara Fortuna (sara.fortuna at

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