Molecular modeling allows the description of the structure and properties of molecular systems using verious computational techniques and numerical methods. Molecular modeling can start from simple molecular systems, with a small numer of atoms, and can reach to complex systems with thousands of atoms, such as those of interest in life sciences.
The techniques used correspond to the size and complexity of the particular system, the approach varying from quantum ab initio methods, very prices but costly in terms of resources, and atomistic methods, such as molecular dynamics or Monte Carlo simulations, less precise but able to deal with larger systems. We focus on the former approach using quantum methods and particularly density functional theory.
The molecular modeling research group at UOC is interdisciplinary, bringing together researchers from the Departament of Physics and Electronics, but also from the Departament of Chemistry and Chemical Engineering, of the Faculty of Applied Sciences and Engineering. The group has ongoing collaborations in Romania and internationally.
Address: Departamentul de Fizică şi Electronică, Universitatea Ovidius din Constanţa, Bd. Mamaia 124, Constanţa 900527, România
Tel: 0241 606 418, Fax: 0241 606 434
E-mail: mihai.girtu @ univ-ovidius.ro