Research Line #3 of ICQEM
Research Line #3:
Investigation and Modeling of Properties and Reactions in Chemical and Biochemical Complex Systems
The main objective of this research line is to determine simple methods and models
to elucidate, interpret and predict the interactions in complex systems, using methods of quantum chemistry,
coupled with molecular mechanics and dynamics and with molecular graphics. The interactions considered are those taking place in vacuo, in solution or in enzyme/receptor fields.
Caterina Enrica Maria Ghio (Principal Investigator)
Giuliano Alagona (Principal Investigator in 1996-1998)
Susanna Monti Susanna.Monti@ipcf.cnr.it
ICQEM Technical Assistants
Andrea Biagi email@example.com
Paolo Palla firstname.lastname@example.org
Silvio Campanile (DCCI, University of Pisa) email@example.com
Former Doctoral students
Simone Tomasi (Dept. of Chemistry, University of Calgary) firstname.lastname@example.org
Germano@Germano@staff.uni-marburg.de (presently Juniorprofessor of Physical Chemistry, Philipps-Universitat Marburg, Head of Computer Simulation Group;
formerly at the Condensed Matter Theory Group-University of Bielefeld and Res. Assistant in Theoretical Physics in Bristol)
Claudio Pratesi (presently at EniChem, Milan)
Armida Di Fenza
RESULTS for: Menarini Fellowship
Alessandro Agresti - University of Florence - Dept. of Physics
Peter A. Kollman - Dept. of Pharm. Chem. - University of California SF - CA
Peter I. Nagy - School of Pharmacy - University of Toledo - Ohio
Marco Clericuzio - SNS, Dept. of Organic Chemistry - University of Lund - Sweden; presently at the University of Torino, Dip. di Chimica Generale ed Organica Applicata
Andrzej Sokalski - Dept. of Chemistry - Tech. Univ. of Wroclaw - Poland
Vincenzo Villani - University of Basilicata - Dept. of Chemistry
Liliana Mammino - University of Venda - South Africa
Comments, remarks, suggestions, news, etc...
- Counterpoise corrections of different type to the interaction energy and its components.
- Monte Carlo studies on the solvation of ions and on the solution structure.
- Conformational properties of molecules in vacuo and in solution.
- Development of classical and semiclassical models in theoretical chemistry.
- Enzyme catalysis studies and evaluation of properties of mutated enzymes.
- Computer graphics and molecular modelling.
- Relative stability of various types of H-bonds involving water.
- Molecular mechanics and development of related force fields.
- Reaction mechanisms in vacuo and in the field of an enzyme.
- Effect of internal and external electric fields on molecular properties.
- Effect of substituents on the properties of compounds.
- Optimization of the molecular geometry in the presence of a continuum solvent.
- Structure-activity relationships (drug design, protein engineering)
- Conducting polymers structures. Models to study their properties.
- Production and maintenance of theoretical chemistry software.
- Dept. of Pharmaceutical Chemistry, University of California, San Francisco, CA, USA
- College of Pharmacy, University of Toledo, Toledo, OH, USA
- Institute of Chemistry, Technical University of Wroclaw, Poland
- Dipartimento di Chimica e Chimica Industriale, University of Pisa, Italy
- Dept. of Medicinal Chemistry and Pharmacognosy, University of Illinois, Chicago, IL, USA
- Dept. of Chemistry and Biochemistry, University of Colorado at Boulder, CO, USA
- Dept. of Food Science, University of Naples, Portici (Naples), Italy
- Istituto di Chimica Farmaceutica, University of Pisa, Italy
- Centro Internazionale di Chimica Pura ed Applicata - Trieste, Italy
- Laboratori Guidotti S.p.A. Industria Chimica Farmaceutica - Pisa, Italy
- Menarini Ricerche S.p.A. - Firenze, Italy
- Dept. of Chemistry - University of Venda, South Africa
MOST RECENT PUBLICATIONS (including works carried out with other grants):
- III CNIC, Napoli 1997, Italy
- ISQBP'98, La Biodola, Elba, Italy
- MM/QM Methods and Applications, Southampton, UK, 1999