Rocco Caliandro Personal Page

Rocco Caliandro

Tel +39 080 5929150
Fax +39 080 5929170
Address via Amendola, 122/o 70126 Bari (ITALY)

Present position : Staff researcher


Curriculum Vitae :

Dr Rocco Caliandro got the degree in Physics from the University of Bari (Italy) in 1993. After a year of mandatory military service, in 1995 he worked as post-degree fellowship at the Institute for the Research and Development of Crystallographic Methodologies of the National Research Council (CNR). Here he made the first experience in crystallography, working on the crystal structure solution of small molecules from X-rays and electron diffraction data. In 1996 he joined the PhD program of the Department of Physics at the University of Bari. During his PhD he carried out researches in high-energy physics, participating to several heavy-ion collisions experiments at the European Organization for Nuclear Research (CERN) of Geneva. In 1999 he got the PhD in Physics. He prosecuted his research in high-energy physics during his permanence at CERN from February to May 1999, during a two years post-doctoral fellowship for experimental physicists from the National Institute of Nuclear Physics (INFN), and during a fixed-term contract from the University of Bari for the research project “Search for the Quark-Gluon Plasma”. In December 2001 he became permanent employee as researcher of the Institute of Crystallography of CNR. In 2014 he has got the national academic qualification to associate professor in Molecular Biology.

He  taught Physics at several degree courses of the Polytechnic of Bari, from 2012 to 2015, and at the course of Natural Sciences of the Department of Biology of the University of Bari in 2016. He was teaching assistant in Physics of the Polytechnic of Bari in 1995/96, 1996/97 and 2000/01. From January to February 1999 he taught Mathematics and Physics at secondary school. Ha also teaches Protein Crystallography at the degree course of Medical Biotechnology of the University of Bari, starting from 2013. He has teached Crystallography at the European School of Medicinal Chemistry in 2012, at the school “Crystallography beyond diffraction”, organized by the Italian Crystallographic Association in 2013 and at the 4th European Crystallography School in 2017. He has been advisor of five degree students and of two PhD students.

He won a prize for researchers and technologists of the CNR in 2005 for having achieved excellence and innovation performance of particular strategic importance, recognized by the President of CNR, and a poster prize during the “2011 Meeting of the Swiss Crystallographic Association, held in Bern (16 September 2012). He was invited to give seminars to several Universities and Research Centers.

He spent several periods of study and research abroad:

– visiting scientist at the Kyungpook National University, Daegu, South Korea, Novembre 19-December 7 2017, to carry out crystal structure determination of epigenetic targets, guest of Prof. Eric di Luccio.

– visiting scientist at the Medical Resarch Centre of the Polish Academy of Sciences, Warsaw, Poland, November 28-December 11 and November 2-9 2014, to develop algorithms for structural characterization of protein dynamics from simulated data, guest of Prof. Bogdan Lesyng.

– visiting scientist at the Kyungpook National University, Daegu, South Korea, October 16-November 4 2016, to carry out crystal structure determination of epigenetic targets, guest of Prof. Eric di Luccio.

– visiting scientist at the National Synchrotron Light Source II of the Brookhaven National Laboratory (Brookhaven, New York state, USA), July 5-25 2016, to carry out experiments and data analysis on modulated enhanced diffraction, guest of Dr. Eric Dorhyee.

– visiting scientist at the National Synchrotron Light Source II of the Brookhaven National Laboratory (Brookhaven, New York state, USA), July 17-August 8 2014, to carry out experiments and data analysis on modulated enhanced diffraction, guest of Dr. Eric Dorhyee.

– Visiting scientist at German Research School for Simulation Sciences of Julich, carried out 28 August-4 September 2012, to carry out research activities on Computational Biophysics, guest of Prof. Paolo Carloni.

– Short Visit Grant founded by the European Science Foundation to carry out research activities entitled “Investigation on mutations in prion protein”, conducted at the “German Research School for Simulations” of Julich, Germany, 16-30 October 2010, collaborating with Prof. Paolo Carloni.

– Training course “Experimental Aspects of X-ray powder diffraction using Synchrotron Radiation”, held at the Paul Scherrer Institute, Villigen, Switzerland, 20-31 January 2008, within the individual training program in 2004 CNR. Supervisor Dr. Fabia Gozzo.

– Training course “Development of crystallographic methods for structural biology”, conducted at the Structural Biology Laboratory at the University of York, England, February 15-March 2 2005, as part of individual training program in 2007 CNR. Supervisor Dr. Garib Murshudov.

– Research activity at the European Centre for Nuclear Research (CERN) in Geneva, conducted from 1997 to 1999, to participate to high-energy Physics experiments.

He is responsible for the research line concerning the development and application of computational methods for bio-molecule structure determination and modelling of the Molecular Design Department of CNR, and for the code on the Molecular Replacement and Patterson-based algorithms included in the open source software package IL MILIONE. He is member of the Italian Crystallographic Association and of the European Crystallographic Association from 2001, and of the Centro Dipartimentale Magna Grecia of the Polytechnic of Bari, from 2012.

During his Ph.D., he was responsible for the coordination of the software for simulating the behavior of the silicon detector pixels (SPD) of the Inner Tracking System of the ALICE experiment at CERN, and for the detector pixels of silicon (Si pixels) during the data taking at CERN experiment NA57 (role of expert on call).

He is  associate editor of Applied Physics Research and guest editor of the special issue of Crystals, entitled “Development of Computational Methods for Structural Determination of Biological Macromolecules”. He reviewed manuscripts submitted to several journals, mainly addressed to structural analysis at the intersection of Physics, Chemistry, Biology and Medicine. Among them, Scientific Reports, Physical Chemistry Chemical Physics, Acta Crystallographica A and D, Crystals, Applied Physics Research, Bioinorganic Chemistry and Applications, Chemical Engineering Research and Design, Journal of Genetics Syndromes & Gene Therapy, Journal of Materials Science Research, Journal of Molecular Structure, Journal of Pharmaceutical and Biomedical Analysis, Molecules, Pharmacology Research & Perspectives, Phytomedicine, Molecules, Materials letters. He reviewed research projects presented for the call MISE Horizon 2020 – PON 2014/2020 (starting from 2016), for the call JESH – Joint Excellence in Science and Humanities of the Austrian Academy of Sciences (in 2016), and for the PISCOPIA Fellowship Programme of the University of Padua (in 2013). He reviewed four articles for the Italian Scientific Evaluation ANVUR.

He organized the workshop “Analisi quantitative di fasi crystalline: metodi tradizionali e chemiometria a confronto”, held in Bologna (6 February 2018), “Multivariate DOE and PCA Methods in Materials Science and Crystallography”, held in Vercelli (14 September 2015), the session “Crystal structure solution by single crystal data” of the “International EXPO/SIR workshop”, held in Bari (10-13 June 2014), the meeting “La Biologia Strutturale in Puglia: stato dell’arte e prospettive future”, held in Bari (9 July 2010), and the session “Macromolecular crystal structure solution via AB-INITIO, SIR-MIR, SAD-MAD and MOLECULAR REPLACEMENT techniques” of the “PHARE 2009: A modular workshop on global PHAse REtrivial”, held in Martina Franca (20-22 April 2009).

He was chair of the microsimposium “From APIs to nanocarriers to target macromolecules: a multiscale and multitechnique approach to modern medicine” of the XLVI Meeting of Italian Crystallographc Association, held in Perugia (26-29 June 2017), of the microsimposium “Automated Data Processing and Structural Solution for High Throughput Crystallography” of the XXII International Congress and General Assembly of the International Union of Crystallography held in Madrid (22-30 August 2011), and of the session on computational structural biology of the national conference “Modeling Winter 2008”, held in Pisa (18 December 2008).

He is co-author of 134 scientific publications in international journals with high impact factor.

(H-index=24; number of citations=4988, average citations per article=37.2, source ISI web of Knowledge)

Web of Science [v.5.27.2] – Web of Science Core Collection Citation Report

Complete list of publications from google scholar

Grants Awarded

2016-2020       Project entitled “Revolutionising Downstream Processing of Monoclonal Antibodies by Continuous Template-Assisted Membrane Crystallization — AMECRYS” of the HORIZON 2020- FETOPEN-2014-2015-RIA programme (gant agreement n. 712965). Responsible for the CNR unit (200,674€).

2015-2017       Collaborative project entitled “Static and dynamic crystallographic investigations for developing specific and selective inhibitors for the epigenetic therapy of cancers”, funded within the scientific cooperation agreement between the CNR and the tional Research Foundation of Korea. Responsible of the Italian activities (20,000€).

2013-2015       Project entitled “Promozione di Processi ECO_sostenibili per la valorizzazione delle Produzioni agroalimentari Pugliesi – ECO_P4” of the Programma Operativo Nazionale per la Ricerca e la Competitività 2007-2013 (n. 713/Ric. of the 29/10/2010). Responsible for the CNR unit (41,000€).

2014-2016       Collaborative project entitled “New algorithms for protein dynamics studies and their applications to protein crystallography”, funded within the scientific cooperation agreement between the CNR and the Polish Academy of Sciences. Responsible of the Italian activities.

2014-2014       XRD analysis on wine leaves samples, conducted within a sub-contract between the Department of Civil, Environmental, Territorial, Architectural and Chemical Engineering of the Polytechnic of Bari and the Institute of Crystalography of CNR, prot.5059 del 27/11/2013. Responsible for the activities (5,500€).

2010-2010       Scientific activity “Structural characterization of luminescent molecular markers” conducted within the research project presented by Mediteknology Srl, entitled “New diagnostic system for the detection of biomaterials”, funded by Regione Puglia, call “POR Puglia 2007-2013: Aiuti agli Investimenti in Ricerca per le PMI “. Responsible for the scientific activity (20,000€).

2009-2009       Project entitled “Crystal structure solution by iterative modeling, approved by CASPUR – Inter-University Consortium for Supercomputing Applications for Universities and Research, call Standard HPC Grant 2009. Project manager.

2008-2008       Project entitled “Crystallographic Computing”, approved by CASPUR – Inter-University Consortium for Supercomputing Applications for Universities and Research, call DMP @ CASPUR 2008. Project manager.


Research Activity :

  • Development of new algorithms and computer programs for protein crystal structure determination by X-ray diffraction. Macromolecular ab initio phasing: Patterson deconvolution methods, electron density modification methods, Molecular Replacement, extrapolation to non-measured reflections, difference electron density modification,
  • Development of new algorithms and computer programs for investigating structural dynamics by in situ experiments on materials. Modulated enhanced diffaction. Qualitative and quantitative analysis by multivariate methods. Determination of reaction kinetics.
  • Experimental activities on protein crystal structure determination. They include the following steps: a) protein purification via chromatography; b) protein crystallization by hanging drop and sitting drop techniques; c) data taking at synchrotron sources; d) data analysis through the crystallographic software package IL MILIONE to perform initial phasing, phase extension and refinement, model building, completion and refinement; e) model validation and deposition in the Protein Structural Database. The research activities are carried out through the use of several experimental techniques. He has access to sources of synchrotron light (Elettra, ESRF, Diamond, PSI, NSLS) to carry out X-ray diffraction, X-ray absorption spectroscopy (XAS) and Small Angle X-ray Scattering (SAXS) experiments on proteins and crystalline materials. He guides a laboratory of biocrystallization in which are carried out studies on the interaction between protein and ligards, and of new crystallization techniques.
  • Study of protein dynamics by computational modeling. Comparative modeling to predict the structure of new proteins by using their sequence. Molecular Dynamics. Docking. New algorithms for investigating structural dynamics. Development of computational modeling procedures in connection with crystallographic methods directed towards the protein structure determination.
  • New protein crystallization techniques. Membrane crystallization. Molecularly Imprinted Polymers. Hydrogel composite membranes. Advanced food packaging solutions based on crystallized enzymes. Sensitive crystallization.


Selected publications :

Guccione P, Palin L, Milanesio M, Belviso, BD, Caliandro R (2018)
Improved multivariate analysis for fast and selective monitoring of structural dynamics by in situ X-ray powder diffraction
Phys. Chem. Chem. Phys. 20, 2175-2187   Back Cover

Mirabelli V, Salehi, SM, Angiolillo M, Belviso BD, Conte A, Del Nobile MA, Di Profio G, Caliandro R  (2018)
Enzyme Crystals and Hydrogel Composite Membranes as New Active Food Packaging Material
Global Challenges 2, 1700089

Di Profio G, Salehi SM, Caliandro R, Guccione P, Nico G, Curcio E, Fontananova E (2016)
Bioinspired Synthesis of CaCO3 Superstructures through a Novel Hydrogel Composite Membranes Mineralization Platform: A Comprehensive View
Advanced Materials 28, 610-616

Caliandro R, Belviso, B.D. (2014)
RootProf: software for multivariate analysis of unidimensional profiles
J. Appl. Cryst. 47, 1087-1096.

Caliandro R, Carrozzini B, Cascarano GL, De Caro L, Giacovazzo C, Siliqi D (2005)
Phasing at resolution higher than the experimental resolution
Acta Crys.t D 61, 556-565