2012 Mardi Gras Conference – Schedule
Thursday, February 16, 2012
| 9:00am | Registration Open | |
| 9:50-10:00am | Welcome | Dorel Moldovan, Mechanical Engineering and CCT, Louisiana State University |
| Session Chair | Dorel Moldovan, Mechanical Engineering and CCT, Louisiana State University | |
| 10:00 – 10:50 am | Jianmin Tao Department of Physics, Tulane University | Long-Range van der Waals Interaction: Coefficients Between Nano-Clusters |
| 10:50-11:40 am | Juana Moreno Department of Physics, Louisiana State University | Simulations of Strongly Correlated Systems |
| 11:40 - 1:00 pm | Lunch Served | |
| Session Chair | John Perdew, Physics Department, Tulane University | |
| 1:10 - 2:00 pm | Alexander Burin Department of Chemistry, Tulane University | Theoretical Study of Internal Vibrational Relaxation and Energy Transport in Polyatomic Molecules |
| 2:00 - 2:50 pm | Gennady Gutsev Department of Physics, Florida A&M University | Interactions of iron clusters with small gas phase species |
| 2:50 - 3:10pm | Coffee Break | |
| 3:10 - 4:00pm | David Mobley Department of Chemistry, University of New Orleans | Predicting protein-ligand binding free energies for pharmaceutical drug discovery |
| 4:00 - 4:50pm | Susan Rempe Nanobiology Department, Sandia National Laboratories | Molecular Designs for Fast, Selective Transport in Biological and Inorganic Channels |
| 4:50 - 7:00pm | Poster Setup and Dinner on your own | |
| 7:00 – 9:00pm | Poster Session | Chair, Francisco Hung, Department of Chemical Engineering, Louisiana State University |
| Adjourn |
Friday, February 17, 2012
| 7:00-8:10am | Continental Breakfest | |
| Session Chair | Lawrence Pratt, Department of Chemical and Biomolecular Engineering, Tulane University | |
| 8:10 - 9:00am | Stefano Curtarolo Department of Mechanical Engineering and Materials Science, Duke University | Addressing the Materials Genome Initiative through the AFLOWLIB.ORG consortium |
| 9:00 – 9:50 am | Tunna Baruah Department of Physics, University of Texas El Paso | Simulation of large organic donor-acceptor complexes using density functional theory |
| 9:50-10:10 am | Coffee Break | |
| 10:10 -11:00am | Jerzy Leszczynski Department of Chemistry & Biochemistry, Jackson State University | Revealing Details of Interactions Between Nanomaterials and Biosystems: Computational Approach |
| 11:00-11:50 am | Mark Novotny Department of Physics and Astronomy, Mississippi State University, | Surprises, Computational Methods, and Results for Metastable Phenomena and Homogeneous Nucleation and Growth |
| 11:50 - 1:10 pm | Lunch Served | |
| Session Chair | Steven Rick, Department of Chemistry, University of New Orleans | |
| 1:10 - 2:00 pm | John Weeks Department of Chemistry and Biochemistry, University of Maryland | Taming Coulomb interactions in models for ionic solutions and water |
| 2:00 - 2:50 pm | Collin Wick Department of Chemistry, Louisiana Tech | How the air-water interface influences charged species: from water to ions |
| 2:50 - 3:10pm | Coffee Break | |
| 3:10 - 4:00pm | Thomas Beck Department of Chemistry, University of Cincinnati, | Thermodynamic driving forces for ions near the water liquid/vapor interface: does the water surface potential play a role? |
| 4:00 - 4:50pm | Manolis Doxastakis Department of Chemical and Biomolecular Engineering, University of Houston | Simulations at the interface: association, adsorption, reaction and diffusion |
| Adjourn |
Saturday, February 18, 2012
| 7:00-8:10am | Continental Breakfest | |
| Session Chair | Randy Hall, Department of Chemistry and CCT, Louisiana State University | |
| 8:10 - 9:00am | Michal Brylinski Department of Biological Sciences, Louisiana State University | Large-scale modeling of the human kinome: structural characterization, virtual screening and in silico drug profiling. |
| 10:00 – 10:50 am | Hosur Mahesh Department of Materials Science and Engineering, Tuskegee University | Nanobio Science and Sensors Research in Alabama |
| 10:50-11:10 am | Coffee Break | |
| End |
