Alessandra Magistrato

Transcription

1 Curriculum Vitae Alessandra Magistrato Current Address: (Private) Current Address: Via del Dittamo 4, Trieste, Italy (Work) Phone Office: Fax: Citizenship CNR-INFM-Democritos National Simulation Center and International School for Advanced Studies, Via Beirut 2-4, Trieste, Italy Italian Education Student at Liceo Classico F.A. Gualterio, Orvieto (TR), Italy Undergraduate Student of Chemistry (Physical Chemistry) at the University of Perugia, Italy. November 1997 Graduated cum laude at the University of Perugia, Italy PhD in Computational Inorganic Chemistry, in the group of Prof. U. Röthlisberger, ETH Zentrum, Zürich, Switzerland. April 2001 Employment Experiences PhD degree ETH Zentrum, Zürich, Switzerland Jan present Jul Dec 2002 Assistant professor at CNR-INFM-Democritos National Simulation Center and International School for Advanced Studies (SISSA), Trieste, Italy. Postdoctoral Fellow at the Chemistry Department, University of Pennsylvania, Philadelphia, PA, USA (Prof. M. L. Klein's group). Fellowships Postdoctoral fellowships of the Swiss National Foundation July 2001-July 2002 hosted in the group of Prof. M.L. Klein, University of Pennsylvania, Philadelphia, PA, USA. Computer Skills Operating Systems: Unix, Linux, Windows Programming Languages: Fortran77 Quantum chemistry codes: ADF, CPMD, Gaussian, Classical Molecular Dynamics code: Amber, Gromacs, Gromos

2 Hybrid QM/MM Codes: CPMD/MM, ADF (QM/MM) Visualization programs: SwissPdb, VMD, Cerius, Molden, Molekel, Gauss View Languages Italian English German Native Speaker Very good Basic Supervision Experience three PhD students, one undergraduate student and three visiting scientists. Publications Book Chapters Magistrato A, Carloni P. Ab initio Molecular Dynamics Simulations of Biological Relevant Systems. Handbook of Material Modeling, S. Yip (Ed.) Springer, printed in the Netherlands 2005, vol 1, Magistrato A, Togni A, Rothlisberger U, Woo TK. Molecular Modeling of Enantioselective Hydrosilylation by Chiral Pd Based Homogeneous Catalysts with First- Principles and Hybrid QM/MM Molecular Dynamics Simulations. Computational Modelling of Homogeneous Catalysis, Maseras F, Lledos A (Eds.), Kluwer Academic, Dordrecht (the Netherlands). 2002, (invited chapter) Research Articles Damjanovic A, Magistrato A, Lattman E, and Carloni, P. Understanding the Origin of the Catalytic Efficiency of one of the Most Powerful Enzymes - Staphylococcal Nuclease, manuscript in preparation Simona F, Magistrato A, Vera M, and Carloni P. Mechanism of Action of Novel Metallo Beta-Lactamases Explored by Molecular Simulations, manuscript in preparation Magistrato A, Ruggerone P, Spiegel K, Carloni, P and Reedijk J Binding of Novel Azole- Bridged Dinuclear Platinum(II) Anticancer Drugs to DNA. Insights from QM/MM Molecular Dynamics Simulations. J. Chem. Phys. B in press Vargiu A, Ruggerone P, Magistrato A, Carloni P Molecular Recognition of DNA by Minor Groove Binders Insights from Molecular Dynamics Investigation of the Interaction between Anthramycin and DNA. submitted to Nucleic. Acid. Res. Magistrato A, Woo TK, Togni A, Rothlisberger U Enantioselective Palladium Catalyzed Hydrosilylation of Styrene: Influence of Electronic and Steric Effects on Enantioselectivity and Catalyst Design via Hybrid QM/MM Molecular Dynamics Organometallics in press Magistrato A, Carloni, P. The Mechanism of Proteolysis of Anthrax Lethal Factor: Hydrogen Bond Network Surrounding the Active Site and Origin of the Substrate Selectivity. Manuscript in preparation.

3 Magistrato A, Carloni, P. Nitrogen Fixation by a Biologically-Inspired Catalyst: A First Principle Study. Submitted to Inorg. Chem. Maurer P, Magistrato A, Rothlisberger U. Theoretical Studies of C-S Bond Cleavage in Complexes of the Form [M(9S3) 2 ] 2+ (M=Re,Tc, Ru and 9S3=trithiaciclononane) J. Phys. Chem. A 108, (2004). Krumper JR, Gerisch M, Magistrato A, Rothlisberger U, Bergman RG, Don Tilley T. η1- Arene Complexes of Rhodium(III): Experimental Evidence and Theoretical Studies, J. Am. Chem. Soc. 126, (2004) Magistrato A, Woo TK, Togni A, Rothlisberger U. Enantioselective Palladium-Catalyzed Hydrosilylation of Styrene: Detailed Reaction Mechanism from First-Principles and Hybrid QM/MM Molecular Dynamics Simulations. Organometallics, 23, (2004). Magistrato A, Maurer P, Fassler T, Rothlisberger U. First-Principles Simulations of C-S Bond Cleavage in Rhenium Thioether Complexes. J. Phys. Chem. A, 108, (2004). Magistrato A, DeGrado WF, Laio A, Rothlisberger U, VandeVondele J. Klein M.L. Characterization of the Dizinc Analogue of the Synthetic Diiron Protein DF1 Using ab initio and Hybrid Quantum/Classical Molecular Dynamics Simulations. J. Phys. Chem. B, 107, (2003). Macchioni A, Magistrato A, Orabona I, Ruffo F, Rothlisberger U, Zuccaccia C. Direct Observation of an Equilibrium Between Two Anion-Cation Orientations in Olefin Pt(II) Complex Ion Pairs by HOESY NMR Spectroscopy. New J. Chem., 27, (2003). Dotta P, Magistrato A, Rothlisberger U, Pregosin PS, Albinati A. Dialkyl Effect on Enantioselectivity: π-stacking as a Structural Feature in P,N Complexes of Palladium(II). Organometallics, 21, (2002). Colombo MC, Guidoni L, Laio A, Magistrato A, Maurer P, Piana S, Rohrig U, Spiegel K, Sulpizi M, VandeVondele J, Zumstein M, Rothlisberger U. Hybrid QM/MM Car-Parrinello Simulations of Catalytic and Enzymatic Reactions. Chimia, 56, (2002). VandeVondele J, Magistrato A, Rothlisberger U. Cis-Trans Isomerization in Triply- Bonded Ditungsten Complexes: A Multitude of Possible Pathways. Inorg. Chem., 40, (2001). Magistrato A, Pregosin PS, Albinati A, Rothlisberger U. The Role of π π Stacking Interactions in Square Planar Palladium Complexes. Combined Quantum Mechanics/Molecular Mechanics QM/MM Studies. Organometallics, 20, (2001). Loss S, Magistrato A, Cataldo L, Hoffmann S, Geoffroy M, Rothlisberger U, Grutzmacher H. Isolation of a Highly Persistent Diphosphanyl Radical: The Phosphorus Analogue of a Hydrazyl. Angew. Chem. Int. Edit., 40, (2001). Magistrato A, VandeVondele J, Rothlisberger U. Three- and Four-center Trans Effects in Triply Bonded Ditungsten Complexes: An ab initio Molecular Dynamics Study of Compounds with Stoichiometry W 2 Cl 4 (NHEt) (2) (PMe 3 ) (2). Inorg. Chem., 39, (2000). Magistrato A, Merlin M, Pregosin PS, Rothlisberger U, Albinati A. Electronically and Sterically Induced Structural Distortions in Square-Planar d(8) Complexes. Organometallics, 19, (2000).

4 Contributions to Conferences 2004 Organizer of the Symposium Ab initio Modeling of Biological Systems Oral Presentations University of Leiden, Leiden, The Netherlands, November, 14 th, 2005 A Close View to Medicinal Chemistry via Molecular Dynamics Simulations University of Trieste, Trieste, Italy, September, 28 th, 2005 Understanding the Functions of Biologically Relevant Systems via Molecular Dynamics Simulations Psi-k 2005, Schwabish Gmund, Germany, September, th, 2005, Understanding Anticancer Drug-DNA Interactions via Molecular Dynamics Simulations CESAR-COST Meeting, Wien, Austria, July, 7-9 th, 2005, Binding of a New Generation of Azole-Bridged Dinuclear Platinum Drugs to DNA: A Molecular Simulation Study ACS National Meeting San Diego, CA, USA, March, th, 2005 Understanding Anticancer Drug-DNA Interactions via Molecular Dynamics Simulations University of Cagliari, Cagliari, Italy September 27 th, 2004 Nitrogen Fixation by a Biologically-Inspired Catalyst: a First Principle Study CMS Workshop 2004 Geremeas, CA, Italy, September rd 2004 The Mechanism of Proteolysis of Anthrax Lethal Factor: An ab initio and Hybrid QM/MM Molecular Dynamics Study University of Pennsylvania, Philadelphia, PA, USA. April 6 th 2004, The Mechanism of Proteolysis of Anthrax Lethal Factor: An ab initio and Hybrid QM/MM Molecular Dynamics Study. ACS Meeting, Anaheim, CA, USA, March 28 th - April 1 st 2004, Nitrogen Fixation by a Biologically-Inspired Catalyst: a First Principle Study Fourth european biophysical congress Alicante, Spain, July 4-9 th 2003, Ab initio and Hybrid QM/MM Molecular Dynamics Study of Biomimetic Complexes of Diiron Proteins ICTP-INFM Conference on "New frontiers in nano-biotechnology: monitoring protein function with single protein resolution" Trieste, Italy July th 2003 Ab initio and Hybrid QM/MM Molecular Dynamics Study of Biomimetic Complexes of Diiron Proteins ACS Meeting, August, nd 2002, Boston, MA, USA Ab initio and Hybrid QM/MM Molecular Dynamics Study of Biomimetic Complexes of Diiron Proteins ETH Zentrum October 25 th 2001, Zürich Switzerland, Ab initio and Hybrid QM/MM Molecular Dynamics Study of Biomimetic Complexes of Diiron Proteins Emory University, March 22 nd 2000, Atlanta, GA, USA Structural and Reactivity Studies of Transition Metals Compounds through ab initio Molecular Dynamics Simulations Princeton University, March 15 th 2000, Princeton, NJ, USA Structural and Reactivity Studies of Transition Metals Compounds through ab initio Molecular Dynamics Simulations

5 Fall Meeting, October 12 th 1999, Basel, Switzerland Ab intio Molecular Dynamics Simulation of Electron Transfer Induced C-S Bond Cleavage in Rhenium and Technetium Thioether Complexes Car-Parrinello Molecular Dynamics Meeting 1999, January nd 1999, Schloss Ringberg, Germany Ab initio Molecular Dynamics Simulations of the Mechanism of cistrans Isomerization in Triply Bonded Ditungsten Complexes Posters CESAR-COST Meeting, Wien, Austria, July 7-9 th, 2005, Binding of a New Generation of Azole-Bridged Dinuclear Platinum Drugs to DNA: A Molecular Simulation Study INFM-Meeting 8-10 th June 2004, Genoa, Italy Nitrogen Fixation by a Biologically Inspired Catalyst: An ab initio Molecular Dynamics Study INFM-Meeting June th Anthrax Lethal Factor 2003, Genoa, Italy The Mechanism of Proteolysis of ACS Meeting, August, nd 2002, Boston, MA, USA Ab initio and Hybrid QM/MM Molecular Dynamics Study of Biomimetic Complexes of Diiron Proteins Fall Meeting, October 12 th 2000 Lausanne, Switzerland The Mechanism of Enantioselective Palladium Catalyzed Hydrosilylation of Olefins with Trichlorosilane: An ab initio Molecular Dynamics Study QUASI Workshop, September th 2000, Mülheim an der Ruhr, Germany The Mechanism of Enantioselective Palladium Catalyzed Hydrosilylation of Olefins with Trichlorosilane: An ab initio Molecular Dynamics Study Catalysis from First Principles, July 5-8 th 2000, Lion, France The Mechanism of Enantioselective Palladium Catalyzed Hydrosilylation of Olefins with Trichlorosilane: An ab initio Molecular Dynamics Study Satellite Symposium of the 10 th International Congress of Quantum Chemistry, June th 2000, Menton, France Electronically and Sterically Induced Structural Distortions in Square Planar Complexes Applications of Density Functional Theory to Chemistry and Physics, September 6-10 th 1999, Rome, Italy Ab initio Molecular Dynamics Simulation of Electron Transfer Induced C-S Bond Cleavage in Rhenium and Technetium Thioether Complexes Summer School Methods in Molecular Simulations, UMIST, June th 1999, Manchester, U.K. Ab initio Molecular Dynamics Studies of the Mechanism of cis-trans Isomerization in Triply Bonded Ditungsten Complexes Teaching Experience Summer School Biomath: Modeling of Biological Systems, Trieste, Italy nd July 2005 Molecular Dynamics Simulation Tools Summer School Molecular Design and Computer Aided Chemistry ICS-UNIDO Principles of Quantum Chemistry July 6-9 th, 2005,Trieste, Italy PhD Courses at SISSA, Theoretical lectures and exercises of quantum chemistry, May 2005, Trieste, Italy

6 Summer School Molecular Design and Computer Aided Chemistry ICS-UNIDO Principles of Quantum Chemistry July 5-8 th, 2004,Trieste, Italy PhD Courses at SISSA, Theoretical lectures and exercises of quantum chemistry, June 2004, Trieste, Italy PhD Courses at SISSA, Theoretical lectures and exercises of quantum chemistry, February 2003, Trieste, Italy Assistantship at Inorganic Chemistry Laboratory October-March 2001 ETH Zentrum, Zürich, Switzerland Assistantship at Inorganic Chemistry Laboratory October-March 2000 ETH Zentrum, Zürich, Switzerland Theoretical Inorganic Chemistry Lectures January 2000, ETH Zentrum, Zürich, Switzerland