New graduate in Chemistry!

We congratulate Joaquín Portiño on the successful defense of his undergraduate thesis work.

New graduate in Chemistry!

We congratulate Isabel Camus on the successful defense of his undergraduate thesis work.

We say good bye to Tobias Dorer (Max Planck school – Matter to Life)

Complementary to his lab work, Tobias spent three months at the QCMM to simulate the reductive aldol reaction catalysed by mutants of Old Yellow Enzyme (OYE) to find plausible minimum free energy pathways.

 

New graduate in Chemistry!

We congratulate Leandro Valdés on the successful defense of his undergraduate thesis work.

 

Fondecyt Regular 2024

We celebrate Prof. Esteban Vöhringer-Martinez, who was adjudicated a FONDECYT Regular 2024!

New PhD in the QCMM: Dr. Aharon Gómez

Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host–Guest Affinity Predictions

Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen, Stefan Vogt-Geisse, Esteban Vöhringer-Martinez  Journal of Chemical Information and Modeling 2022, 62 (17), 4162–4174.

[Link]

Binding Energy Evaluation Platform: A Database of Quantum Chemical Binding Energy Distributions for the Astrochemical Community

Giulia Bovolenta, Stefan Vogt-Geisse, Stefano Bovino, Tommaso Grassi  Astrophysical Journal Supplement Series 2022, 262 (1), 17.

[Link]

Constrained iterative Hirshfeld charges: A variational approach

Leila Pujal, Maximilian van Zyl, Esteban Vöhringer-Martinez, Toon Verstraelen, Patrick Bultinck, Paul W Ayers, Farnaz Heidar-Zadeh  Journal of Chemical Physics 2022, 156 (19), 194109.

[Link]

Intersubunit Coupling Enables Fast CO2-Fixation by Reductive Carboxylases

Hasan DeMirci, Yashas Rao, Gabriele M Stoffel, Bastian Vögeli, Kristina Schell, Aharon Gomez, Alexander Batyuk, Cornelius Gati, Raymond G Sierra, Mark S Hunter, E Han Dao, Halil I Ciftci, Brandon Hayes, Fredric Poitevin, Po-Nan Li, Manat Kaur, Kensuke Tono, David Adrian Saez, Samuel Deutsch, Yasuo Yoshikuni, Helmut Grubmüller, Tobias J Erb, Esteban Vöhringer-Martinez, Soichi Wakatsuki  ACS Central Science 2022, 8 (8), 1091–1101.

[Link]