Research Interests (Key-words):
- Intra- and Intermolecular Interactions
- Substituent effects
- Effect of internal and external fields on molecular properties
- Interpretation of the interaction in H-bonded or van der Waals complexes
- Interaction energy decomposition
- Correlation effects
- Monte Carlo simulations
- Free energy perturbation methods
- Continuum solvent (PCM and GB/SA)
- Supermolecule approach
- Reaction mechanisms in vacuo, in solution and in (native or mutated) enzyme fields
- Regio- and stereoselectivity in Rh-catalyzed hydroformylation of olefins
- Force fields for MM and MD simulations
- Conformational properties of polymers and molecules of biological interest
- Molecular graphics and modelling
- Structure-activity relationships for drug design & protein engineering
Three Selected Publications:
S.J. Weiner, P.A. Kollman, D.A. Case, U.C. Singh, C. Ghio, G. Alagona, S. Profeta, Jr., P. Weiner,
"A New Force Field for Molecular Mechanical Simulation of Nucleic Acids and Proteins", J. Am. Chem. Soc. 106, 765-784 (1984)
G. Alagona, C. Ghio, P.A. Kollman, "Do Enzymes Stabilize Transition States by Electrostatic Interactions or pKa Balance: the Case of Triose Phosphate Isomerase (TIM)?", J. Am. Chem. Soc., 117, 9855-9862 (1995)
M. Clericuzio, G. Alagona, C. Ghio, P. Salvadori, "Theoretical Investigations on the Structure of Poly(iminomethylenes) with Aliphatic Side Chains. Conformational Studies and Comparison with Experimental Spectroscopic Data", J. Am. Chem. Soc., 119, 1059-1071 (1997)
MOST RECENT PUBLICATIONS:
Former Research Director of the Consiglio Nazionale delle Ricerche
Senior Research Scientist (1988-2005),
Research Scientist (1973-1988)
and Research Fellowship holder (1969-1973)
She belongs to the Molecular Modelling Lab
Area della Ricerca di Pisa - San Cataldo - GRAND OPENING on Dec. 6, 2000
Via G. Moruzzi 1
I-56124 PISA, Italy
C.Ghio@ipcf.cnr.it +39-050-3152449 +39-050-3152442
- "Laurea" in Chemistry in 1969 (University of Pisa) with Eolo Scrocco (1916-2012),
a fellow of the Accademia dei Lincei and one of the founders
of the Intl. Academy of Quantum Molecular Science, discussing a thesis on a quantum model of a ferroelectric crystal.
- 1969-70: Research activity at ICQEM, Pisa, with E. Scrocco and J. Tomasi, both members of the Intl. Academy of Quantum Molecular Science.
- 1970-73: CNR Research fellow at ICQEM, Pisa with E. Scrocco and J. Tomasi.
- 1973-88: CNR Researcher at ICQEM, Pisa.
- 1982-83: Postdoctoral fellow at the Dept. of Pharmaceutical Chemistry, University of California, San Francisco , with P.A. Kollman (1944-2001).
- 1991: Visiting researcher for three months at the Dept. of Pharmaceutical Chemistry, University of California, San Francisco.
- 2010: Acting Director of the IPCF-CNR for six months (Jan. 14-July 14).
Research Plan Responsibilities:
- 1986: Responsible for a unit of the Strategic Project "Biotechnologies";
- 1987, 1991, 1993-95, 1999-2001: Responsible for a research line of ICQEM "Investigation and Modeling of Properties and Reactions in Chemical and Biochemical Complex Systems";
- 1994-95: Responsible for a two-year project of the #12 Committee "Interpretation & validation of complex models by visualization";
- 1996-99: Responsible for a unit of the Coordinated Project of the #12 Committee "Development of QM/MM Parallel Software";
- 1997-99: Responsible for a unit of the Strategic Project "Computer Modelling of Complex Molecular Systems" (Report 1997, Report 1998)
and Report 1999);
- 1994-2006: Responsible with a colleague of research contracts of Guidotti Laboratories (Pisa) and Menarini Ricerche SpA, Florence;
- 2001-03: Responsible for the unit "Comparison among various approaches in the study of enzyme catalysed reaction mechanisms"
of the Agenzia 2000 Project "Structures and properties of complex systems and their perturbations due either to the environment or to specific interactions";
- 2002-04: Responsabile di U.O. del Progetto FISR INFM di Modellistica
Molecolare "Un nuovo approccio al drug-design: dalla meccanica statistica allo s
creening di farmaci antivirali".
- 2007-2010: Deputy Representative of the CNR in the Scientific Council of CECAM
- 1979-1981: Responsible for "Batch and Production" in the General Committee of the CNUCE Users Association
- 1986-90 and 1996-2001: Member of the Scientific Board of ICQEM
- 1985, 1995, 1997, 2001, 2002, 2003, 2004, 2007-2009: Member of (CNR, INFM, SNS) examination boards for hiring researchers and fellows
- 2007, 2009, 2011: Member of SNS, SISSA and University of Venda (South Africa) PhD thesis defense boards
- Referee of scientific international journals, including:
- Journal of the American Chemical Society
- Journal of Chemical Theory and Computation
- International Journal of Quantum Chemistry
- Journal of Computational Chemistry
- Journal of Physical Chemistry
- Theoretical Chemistry Accounts
- Journal of Molecular Structure
- Journal of Molecular Structure: Theochem
- Physical Chemistry Chemical Physics
- Chemical Physics Letters
- Molecular Physics
- Biophysical Chemistry
- Free Radical Biology & Medicine
- Philosophical Transactions of the Royal Society (Series A)
- Journal of Physical Organic Chemistry
- Industrial & Engineering Chemistry Research
- Journal of Organic Chemistry
- Journal of Molecular Modeling
- International Journal of Astrobiology
- Cellular and Molecular Biology
- European Journal of Inorganic Chemistry
- Inorganica Chimica Acta
- Computers & Chemistry
- Journal of the Chemical Society - Perkin 2 Trans.
- Gazzetta Chimica Italiana
- Acta Chimica Hungarica "Models in Chemistry"
- Third Eurographics Workshop
- Member of the Scientific and Organizing Committee of the Workshop "Aspects of Molecular Graphics", Pisa, Dec. 4-6, 1989.
- Co-chair of the ISQBP '98 Meeting.
- Member of the scientific committee of QUITEL'02, Montevideo (Uruguay).
- Guest Editor of the Special Issue of Int. J. Quantum Chem.- Biophysics Quarterly, containing the Proceedings of the ISQBP'98 Meeting.
- Member of the scientific and organizing committee of the MU-THEOCHEM conference,
in honor of Jacopo Tomasi, Lucca, Aug. 1-4, 2004.
- Member of the scientific committee of the conference QUITEL 2009, San Andres, Colombia, Sept. 18-22, 2009.
Scientific & Educational Activity:
- III CNIC, Napoli 1997, Italy
- ISQBP'98, La Biodola, Elba, Italy
- MM/QM Methods and Applications, Southampton, UK, 1999
- CHITEL'03, Marrakech, Morocco
Last updated: Mar. 26, 2012