6th MEETING ON MOLECULAR SIMULATIONS: From simple

6th MEETING ON MOLECULAR SIMULATIONS: From simple fluids to chemical reactions Hotel NH, Calle Palma No. 42, México City. Monday 8th of December, 2014 COMPUTER SIMULATION COURSES 9:00 -­‐ 12:00 VASP Dr. Joel Ireta, UAM-­‐Iztapalapa, México 12:00 -­‐ 14:00 Lunch 14:00 -­‐ 18:00 ABINIT Dr. Pedro Navarro, Universidad Michoacana de San Nicolás de Hidalgo, México 6th MEETING ON MOLECULAR SIMULATIONS: From simple fluids to chemical reactions HOTEL NH, PALMA No. 42, México City CONFERENCES Tuesday 9th of December, 2014. 8:30 -­‐ 9:30 Opening Ceremony Chairman: Héctor Domínguez 9:30 -­‐ 10:30 Ivan Surovtsev, Yale University USA Physical Nature of the Bacterial Cytoplasm 10:30-­‐11:00 Coffee 11:00 -­‐ 12:00 Amir Maldonado, Universidad de Sonora, México Surfactant and phospholipid membranes: an experimental approach Chairwoman: Susana Figueroa 12:00 -­‐ 12:30 Oscar Olvera, UAM-­‐Azcapotzalco, México The competitive pathways in the CO oxidation catalyzed by small transition metal clusters: The Eley-­‐Rideal and Langmuir-­‐Hinshelwood mechanisms 12:30 -­‐ 13:00 Efraín Meneses, Instituto Mexicano del Petróleo, México Thermodynamics and structural properties of anisotropic colloids with square-­‐well attractions 13:00 -­‐ 13:30 Group photo in Zócalo 13:30 – 15:30 Lunch Chairman: Roberto López 15:30 -­‐ 16:30 Alberto Vela, Centro de Investigación y Estudios Avanzados, México Limitations and Perspectives of Contemporary Density Functional Approximations 16:30-­‐17:00 Coffee 17:00 -­‐ 17:30 Alejandro Sosa, Department of Biochemistry, UNAM México The role of conformational dynamics on the ligand binding coupled to conformational change: The case of a periplasmic binding protein for basic aminoacids 17:30 -­‐ 18:30 Peter Minary, University of Oxford, UK Natural Modeling of Macromolecular Systems 18:30 -­‐ 20:00 Posters 20:30 -­‐ Conference dinner Wednesday 10th of December, 2014. Chairman: Gustavo Chapela 9:30 -­‐ 10:30 Winner of the Prize on Molecular Simulation Title to be announced 10:30 -­‐ 11:30 Oded Farago, Ben Gurion University of the Negev, Israel Proper Statistical Sampling in Isothermal-­‐Isobaric Discrete-­‐Time Molecular Dynamics 11:30-­‐12:00 Coffee Chairwoman: Arlette Méndez 12:00 -­‐ 13:00 Jorge Delgado, Universidad de Guanajuato, México Understanding reaction-­‐diffusion systems using simulations 13:00 -­‐ 13:30 Hugo Marcelo Flores, Université Pierre et Marie Curie, France Structure of Ge-­‐Sb-­‐Te liquids from Car-­‐Parrinello molecular dynamics simulations and neutron scattering measurements 13:30 -­‐ 14:30 Orest Pitzio, UNAM On the relation between the microscopic structure of water and water-­‐alcohol mixtures and density anomaly. Molecular dynamics simulation results.