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QCMM UdeC

QCMM-2022 Symposium Program

06 - October - 2022

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

8:30Registration
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

11:00Searching for exotic molecular structures

Dr. William Tiznado, Universidad Andrés Bello, Chile
11:30Coffee Break
12:15Conformational Dynamics and Enzyme Evolution in Protein Tyrosine Phosphatases. (via Zoom)

Dra. Caroline Lynn Kamerlin, Georgia Tech University, EEUU. 
13:00Machine Learning the Theorems of Density Functional Theory. (via Zoom)

Dr. Mark Tuckerman, New York University, EEUU.
13:45Lunch
15:00
The Sanderson Principle to Explain the Electronic Activity and Stabilization of Molecular Aggregates
Francisca Benitez, Pontificia Universidad Católica, Chile. 
15:15A 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
15:30Subunit conformation modulates the concentration of CO2 in the active site of the most efficient carboxylase
Aharón Gomez, Universidad de Concepción, Chile
15:45Coffee Break
16:15Self-dissociation of hydrogen halide species in a confined infrared electromagnetic environment.
Dr. Johan Triana, Universidad de Santiago de Chile, Chile. 
16:30Electronic temperature in the generalized statistical mechanics
Dr. Boris Maulén, Universidad Andrés Bello, Chile.
16:45Topological fingerprints in photochemically induced reactions: On the cycloaddition of two ethylenes
Cristian Guerra, Universidad Andrés Bello, Chile
17:00Poster Session
20:00Dinner

Friday, October 28th, 2022

9:00Microtubules’ Bends, Cryo-Cool Ribosomes, and Wet Proteins. (via Zoom)

Dr. Helmut Grubmüller, Max-Planck Institute for Multidisciplinary Sciences, Göttingen, Germany. 
9:45Study of the Catalytic Mechanism of E. coli phosphofructokinase-2

Dr. Julio Caballero, Universidad de Talca, Chile.
10:15Computational modeling of Metallo-β-Lactamase enzyme for QM/MM calculations

Dra. Fabiola Medina, Universidad del Bío-Bío, Chile
10:30Covalent 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
10:45Coffee Break
11:15QC-Devs (via Zoom)

Dr. Paul Ayers, McMaster University, Canada
11:45Chemtools. (via Zoom)

Dra. Farnaz Heidar-Zadeh, Queen’s University, Canada.
12:15Can a neural network learn the kinetic energy functional?

Dr. Carlos Cárdenas, Universidad de Chile, Chile
12:45Thermodynamics behind noncovalent interactions of capping agents on silver nanoparticles

Dr. Horacio Poblete, Universidad de Talca, Chile
13:00Application of ensemble pharmacophore-based virtual screening to the discovery of novel antimitotic tubulin inhibitor

Dr. David Ramírez, Universidad de Concepción, Chile 
13:15Closing Ceremony