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Thursday November 8th, 2018.
15:00 – 17:00
ENERGY STORAGE
Jorge Gabriel Vázquez Arenas
Marcelo Galván Espinosa
José R. Alejandre Ramírez
17:00 – 19:00
DRUG DESIGN
Ravi Radakrishnan
Marlet Martínez Archundia
Friday November 9th, 2018.
CHAIRWOMAN: Ana Laura Benavides Obregón
09:00 – 09:50 Susana Figueroa Gerstenmaier – Universidad de Guanajuato, Mexico
Molecular simulations of adsorption of gases in polymeric materials
09:50 – 10:40 Badhin Gómez Valdez – Universidad Católica de Santa María,
Perú.
Evaluation of the effect of the charges model in the OPLS-AA force field for ionic
liquids, which best reproduces its properties in liquid phase conditions
10:40 – 11:10 COFFEE
11:10 – 11:40 Alexander Pérez de la Luz – UAM – Iztapalapa, Mexico
Force Field Parameterization via Atoms-in-Molecules
11:40 – 12:10 María del Rosario Eustaquio Armenta – Instituto de Física, BUAP, Mexico
Diffusion in 2D ionic fluids
12:10 – 12:50 Alejandro Ramírez Solís – Centro de Investigación en Ciencias,
UAEM, Mexico
Theoretical studies of the epsilon and dzeta high pressure phases of solid oxygen. Electronic properties, relative stability, finite temperature effects and the transition to the superconducting dzeta phase
12:50 – 13:00 Attendees picture
13:00 – 15:00 LUNCH (hotel)
CHAIRWOMAN: Arlette Méndez Maldonado
15:00 – 15:50 Ravi Radhakrishnan – University of Pennsylvania, USA
Multi-scale Modeling of Proteins and Membranes
15:50 – 16:20 COFFEE
16:20 – 17:00 Marlet Martínez Archundia – Instituto Politécnico Nacional, Mexico
Structural studies of G protein coupled receptors by using Molecular dynamics simulation and docking studies
17:00 – 17:40 Laura Domínguez Dueñas – Facultad de Química, UNAM, Mexico
Characterizing γ-secretase, responsible for the generation of amyloid-β peptides
18:00 – 20:00 POSTER SESSION
20:00 Award-winnings and dinner
Meeting on Molecular Simulations Award
Announcement of winner posters
Saturday November 10th, 2018.
CHAIRMAN: Humberto Saint-Martin Posada
09:00 – 09:50
Meeting on Molecular Simulations 2018 awarded
9:50 – 10:30 Illich Argel Ibarra Alvarado – Instituto de Investigaciones en Materiales, UNAM, Mexico
Confinement of polar molecules to enhance CO2 capture in MOFs
10:30 – 10:50 COFFEE
10:50 – 11:20 César Iván León Pimentel – ICF, UNAM, Mexico
Aqueous solvation of divalent cations and acids through Born-Oppenheimer molecular dynamics simulations and polarizable force fields
11:20 – 12:00 Orlando Guzmán López – UAM–Iztapalapa, Mexico
Self-assembly of micro-capsules formed by nanoparticles via liquid crystal sorting
12:00 – 13:00 Andrij Trokhymchuk – Institute for Condensed Matter Physics,
National Academy of Sciences of Ukraine
Hard-core colloids under confinement: what can be learn from computer simulations
13:00 – 13:20 COFFEE
13:20 – 14:20
Winners of the Poster Session Prizes
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