Scientific Computing & Big Data

We exploit parallel computing on single and multi Graphic Processing Units (GPU’s) for several problems. In particular, we develop optimised parallel codes for continuous variables Monte Carlo dynamics, Population dynamics for Belief propagation and Cavity method in random graphs, and Pseudolikelihood maximisation.


Algorithms. We are interested in the development of efficient computational techniques for the study of inference and optimization problems in large experimental data bases, mostly for complex biological systems. Among the key application domains are the analysis of gene expression at single cell resolution, the study of kinetic and/or thermodynamical conservation laws in cellular metabolic networks, the analysis of evolutionary variability in protein sequences, the characterization of cell-to-cell variability in microbial populations (at both the physiological and the molecular level), and the inference of complex interaction networks (protein-protein, protein-DNA, RNA-RNA) from genomic and/or thermodynamic data. In addition, we work on the development of multi-scale models for metabolic engineering of unicellular organisms and large-scale simulation of human tissues.


Biophysical simulations: Molecular competition on receptors. Many biological processes are based on the interaction between a receptor and various partner molecules that can bind it. To clarify these interactions, ‘in vitro’ experiments usually analyze the receptor in the presence of another single molecule. Nevertheless, ‘in vivo’ mechanisms are much more complex, and there can be competition phenomena among different molecular partners for the same receptor, or among different molecules of the same type that could associate to distinct regions of the same receptors through various binding modes. Computer simulations can help in a systematical mapping of the various possible combinations.

Facilities and Labs

S.Li.M. Lab @ Roma



De Martino

CNR Researcher



CNR Researcher



CNR Researcher



Associate PostDoc



Associate PostDoc


  1. S. Evoli, D.L. Mobley, R. Guzzi, B. Rizzuti, Multiple binding modes of ibuprofen in human serum albumin identified by absolute binding free energy calculations, bioRxiv, 8, 1-27, (2016) doi:10.1101/068502.
  2. Regularization and decimation pseudolikelihood approaches to statistical inference in XY-spin models, P Tyagi, A Marruzzo, A Pagnani, F Antenucci, L Leuzzi, Physical Review B 94, 024203 (2016), Doi: 10.1103/PhysRevB.94.024203.
  3.  Multi-body quenched disordered XY and p-clock models on random graphs. A Marruzzo, L Leuzzi, Physical Review B 93, 094206 (2016) Doi: 10.1103/PhysRevB.93.094206.
  4.  M Mori, T Hwa, OC Martin, A De Martino and E Marinari. Constrained Allocation Flux Balance Anal- ysis. PLoS Comp Biol 12:e1004913 (2016) Doi: 10.1371/journal.pcbi.1004913
  5. A Martirosyan, M Figliuzzi, E Marinari and A De Martino. Probing the limits to microRNA-mediated control of gene expression. PLoS Comp Biol 12: e1004715 (2016) Doi: 10.1371/journal.pcbi.1004715
  6. Nonlinear XY and p-clock models on sparse random graphs: Mode-locking transition of localized waves, A Marruzzo, L Leuzzi, Physical Review B 91, 054201 (2015) Doi: 10.1103/PhysRevB.91.054201
  7. Statistical mechanical theory of mode-locked multimode lasers in closed cavity: determination of thresholds, spectra, pulse phase delays and pulse correlations. F Antenucci, M Ibanez Berganza, L Leuzzi, Phys. Rev. A 91, 043811 (2014) Doi:.10.1103/PhysRevA.91.043811
  8. D De Martino, F Capuani and A De Martino. Inferring metabolic phenotypes from the exometabolome through a thermodynamic variational principle. New J Phys 16: 115018 (2014) Doi: 10.1088/1367-2630/16/11/115018
  9. A De Martino, D De Martino, R Mulet and A Pagnani. Identifying all moiety conservation laws in genome-scale metabolic networks, PLoS ONE 9:e100750  (2014)  Doi: 10.1371/journal.pone.0100750
  10. A Seganti, F Ricci Tersenghi and A De Martino. Searching for feasible stationary states in reaction net- works by solving a Boolean constraint satisfaction problem. Phys Rev E 89:022139 (2014) Doi: 10.1103/PhysRevE.89.022139

Other selected publications

  1. FA Massucci, M DiNuzzo, F Giove, B Maraviglia, I Perez Castillo, E Marinari and A De Martino. Energy metabolism and glutamate-glutamine cycle in the brain: a stoichiometric modeling perspective. BMC Sys Biol 7:103 (2013) Doi: 10.1186/1752-0509-7-103
  2. D De Martino, F Capuani, M Mori, A De Martino and E Marinari. Counting and correcting thermody- namically infeasible flux cycles in genome-scale metabolic networks. Metabolites 3:946 (2013) Doi: 10.3390/metabo3040946
  3. FA Massucci, F Font Clos, A De Martino and I Perez Castillo. A novel methodology to estimate metabolic flux distributions in constraint-based models. Metabolites 3:838 (2013) Doi: 10.3390/metabo3030838
  4. A Seganti, A De Martino and F Ricci Tersenghi. Boolean constraint satisfaction problems for reaction networks. J Stat Mech P09009 (2013) Doi:10.1088/1742-5468/2013/09/P09009
  5. D De Martino, M Figliuzzi, A De Martino and E Marinari. A scalable algorithm to explore the Gibbs energy landscape of genome-scale metabolic networks. PLoS Comp Biol 8:e1002562 (2012) Doi: 10.1371/journal.pcbi.1002562

Latest News



September 14-22, 2019


Science coffee. Tre scienziate si raccontano: Luisa Torsi, Loretta L del Mercato, Eva Degl'Innocenti Bari - Fiera del Levante, 20 settembre 2019 - 17.30

Luisa Torsi, chimica, docente all’Università degli Studi di Bari e alla ABO Akademi University in Finlandia, tra le protagoniste della mostra della Fondazione Bracco . Loretta L del Mercato, biotecnologa - Ricercatrice CNR Nanotec. Esperta nell’uso delle nanotecnologie applicate in campo biomedico. Attualmente la ricerca si concentra sullo sviluppo di modelli cellulari di tumore del pancreas che consentano di testare l'efficacia di diverse terapie anticancro. Coordina il progetto ERC-StG “INTERCELLMED” finanziato dal Consiglio europeo della ricerca (Erc). Eva Degl'Innocenti, Direttrice MARTA di Taranto [/vc_column_text][/vc_column][/vc_row]

ICONS - A Symposium on Colloidal Nanocrystals


October 10-11, 2019


Cnr Nanotec Lecce


The symposium focuses on colloidal semiconductor nanocrystals (also known as quantum dots), which are a central topic in materials science and nanotechnology nowadays. The event will bring together renowned scientists in this research field discussing on fundamentals and future directions of this promising class of materials.  The program consists of two half-day sessions with four talks each covering synthesis, characterization, properties, and applications of colloidal semiconductor nanocrystals. The detailed program will be soon available.

The symposium is intended for anyone that is interested on this topic and will be free of charge. Attendees may present their own work in the dedicated poster session. Registration, with an eventual abstract submission for poster presentation, is required (please, send an e-mail to: The event is co-organized by Consiglio Nazionale delle Ricerche - Istituto di Nanotecnologia and Istituto Italiano di Tecnologia.

The final program is now available for download: ICoNS_Program[/vc_column_text][/vc_column][/vc_row]


 01 luglio 2019 - ore 14:15


Cnr Nanotec Lecce


Realizzato nell'ambito delle attività del progetto "TecnoMed Puglia - Tecnopolo per la medicina di precisione", il meeting è dedicato allo studio delle malattie neurodegenerative: dai nuovi biomarcatori alle piu recenti modellizzazioni, per una migliore comprensione dei meccanismi di base e quindi per lo sviluppo di terapie sempre più ritagliate sul singolo paziente.