QCMM-2022 Symposium Program
Auditorio Juan Perelló, Facultad de Ciencias Químicas, UdeC (October 27th – 28th)
The poster session will be held Thursday October 27th on the premises of Facultad de Ciencias Químicas. A list of all the posters together with the abstracts can be downloaded here.
Thursday, October 27th, 2022
| 8:30 | Registration | ||
| 9:30 | Welcome Ceremony | ||
| 10:00 | Building a Theory of Chemical Reactions. Dr. Alejandro Toro-Labbé, Pontificia Universidad Católica, Chile. |  | |
| 10:30 | Astrochemical Simulations by Molecular Machine Learning (via Zoom) Dr. Johannes Kästner, University of Stuttgart, Germany |  | |
| 11:00 | Searching for exotic molecular structures Dr. William Tiznado, Universidad Andrés Bello, Chile |  | |
| 11:30 | Coffee Break |  | |
| 12:15 | Conformational Dynamics and Enzyme Evolution in Protein Tyrosine Phosphatases. (via Zoom) Dra. Caroline Lynn Kamerlin, Georgia Tech University, EEUU. |  | |
| 13:00 | Machine Learning the Theorems of Density Functional Theory. (via Zoom) Dr. Mark Tuckerman, New York University, EEUU. |  | |
| 13:45 | Lunch |
| 15:00 | The Sanderson Principle to Explain the Electronic Activity and Stabilization of Molecular Aggregates Francisca Benitez, Pontificia Universidad Católica, Chile. |  |
| 15:15 | A Deeper Analysis of the Role of Synchronicity on the Bell–Evans–Polanyi Plot in Multibond Chemical Reactions: a Path-Dependent Reaction Force Constant Dr. Cesar Barrales, Universidad de Chile, Chile | |
| 15:30 | Subunit conformation modulates the concentration of CO2 in the active site of the most efficient carboxylase Aharón Gomez, Universidad de Concepción, Chile | |
| 15:45 | Coffee Break |  |
| 16:15 | Self-dissociation of hydrogen halide species in a confined infrared electromagnetic environment. Dr. Johan Triana, Universidad de Santiago de Chile, Chile. | |
| 16:30 | Electronic temperature in the generalized statistical mechanics Dr. Boris Maulén, Universidad Andrés Bello, Chile. | |
| 16:45 | Topological fingerprints in photochemically induced reactions: On the cycloaddition of two ethylenes Cristian Guerra, Universidad Andrés Bello, Chile | |
| 17:00 | Poster Session |  |
| 20:00 | Dinner |  |
Friday, October 28th, 2022
| 9:00 | Microtubules’ Bends, Cryo-Cool Ribosomes, and Wet Proteins. (via Zoom) Dr. Helmut Grubmüller, Max-Planck Institute for Multidisciplinary Sciences, Göttingen, Germany. |  |
| 9:45 | Study of the Catalytic Mechanism of E. coli phosphofructokinase-2 Dr. Julio Caballero, Universidad de Talca, Chile. |  |
| 10:15 | Computational modeling of Metallo-β-Lactamase enzyme for QM/MM calculations Dra. Fabiola Medina, Universidad del Bío-Bío, Chile | |
| 10:30 | Covalent adduct formation as a key aspect in the CO2-fixation mechanism in crotonyl-CoA carboxylases/reductases: a computational study Dr. Rodrigo Recabarren, Universidad de Concepción, Chile | |
| 10:45 | Coffee Break | |
| 11:15 | QC-Devs (via Zoom) Dr. Paul Ayers, McMaster University, Canada |  |
| 11:45 | Chemtools. (via Zoom) Dra. Farnaz Heidar-Zadeh, Queen’s University, Canada. |  |
| 12:15 | Can a neural network learn the kinetic energy functional? Dr. Carlos Cárdenas, Universidad de Chile, Chile |  |
| 12:45 | Thermodynamics behind noncovalent interactions of capping agents on silver nanoparticles Dr. Horacio Poblete, Universidad de Talca, Chile | |
| 13:00 | Application of ensemble pharmacophore-based virtual screening to the discovery of novel antimitotic tubulin inhibitor Dr. David Ramírez, Universidad de Concepción, Chile | |
| 13:15 | Closing Ceremony |