Mon, 05.12.11
Joint session with the International Symposium on Metal Elements in Environment, Medicine and Biology – research presentations
Tue, 06.12.2011
Participant arrival, registration (room 101), tour of the computational and experimental facilities at BBU
Wed, 07.12.2011 – room 147
09.00-11.00 Ovidiu Nemes - Modeling biomaterials for engineering applications
Technical University, Cluj-Napoca
11.00-12.00 Radu Silaghi-Dumitrescu – Modeling tranzition-metal biological centers
Faculty of Chemistry and Chemical Engineering, BBU
14.00-15.00 Mircea Diudea – Design of new nanostructures
Faculty of Chemistry and Chemical Engineering, BBU
15.00-16.00 Titus Beu – Advanced Techniques in Molecular Dynamics
Faculty of Physics, BBU
16.00-17.00 Paul Mezey – Larger-scale computations of molecular shapes
Memorial University of Newfoundland, Canada
17.00-18.00 Zoltan Antal&Paul Mezey – TBA
Faculty of Chemistry and Chemical Engineering, BBU
Thu, 08.12.2011 – room 147
09.00-13.00 Dragos Horvath - Introduction in 3D modeling: force field & methods
Universite Louis Pasteur Strasbourg, France
15.00-16.00 Snezana Zaric – Quantum chemical calculations of noncovalent interactions
University of Belgrade, Serbia
16.00-17.00 Paul Mezey – TBA
Memorial University of Newfoundland, Canada
17.00-18.00 Vasile Chis - Modeling weak intermolecular interactions: from hydrogen bonding todispersive effects; modeling vibrational spectra
Faculty of Physics, BBU
18.00: Conclusions, social event
Molecular Modeling in Chemistry and Biochemistry – research presentations
Fri, 09.12.2011 – room 88
Room 88, Department of Chemistry and Chemical Engineering, Arany Janos str. 11
08.00-09.00 Registration
09.00-09.15 Opening remarks
09.15-09.45 Snezana Zaric – Unexpected noncovalent interactions of aromatic molecules
09.45-10.15 Paul Mezey - Molecular Modeling Using the Shape of Electron Density Clouds
10.15-10.45 Mircea Diudea – Polybenzenes
10.45-11.00 Coffee break, posters
11.00-11.30 Titus Beu – Molecular dynamics simulations of fullerenes
11.30-12.00 Dragos Horvath - Virtual Screening Enhancement using Kohonen Maps
12.00-12.30 Radu Silaghi-Dumitrescu – Something old, something new, something borrowed, something blue: some bonding considerations based on DFT results
12.30-13.00 Vasile Chis - TBA
13.00-14.30 Lunch, posters
14.30-14.45 Francisco Carrascoza - Design of a new HIV-1 protease inhibitor based on Lopinavir, Darunavir, and Tipranavir antiretroviral drugs
14.45-15.00 Gergely Banoczi - Homology modeling of a phenylalanine ammonia-lyase isolated from a thermophile bacterium
15.00-15.15 Zoltan Antal - TBA
15.15-15.30 Alexandru Lupan - Density functional theory study of deltahedral diferradicarboranes having 9 to 12 vertices
15.30-15.45 Daniela Cioloboc – Nitrite linkage isomerism and reduction in hemoglobin
15.45-16.00 coffee break, posters
16.00-16.15 Matei-Maria Uta - Cobalt-Centered Ten-Vertex Germanium Clusters: The Pentagonal Prism as an Alternative to Polyhedra Predicted by the Wade-Mingos Rules
16.15-16.30 Petrar Petronela - TBA
16.45-17.00 Irsai Izabella – Secondary and quaternary structure in polylactic acid
16.45-17.00 Tibor Kocsort - TBA
17.00: Closing remarks
19.00 Dinner
Posters – room 93
- Zsolt-Attila Kun - TBA
- Noemi Deak - TBA
Sat 10.12.2011
Visit at experimental and computational facilities at BBU.
