Saturday
1:00 pm - 5:00 pm
Arrival and Check-in
3:00 pm - 3:15 pm
Introductory Comments by GRC Site Staff / Welcome from the GRS Chair
3:15 pm - 4:00 pm
Learning from Electrons: Quantum Mechanics in Action
Discussion Leader: Dennis Svatunek (TU Wien, Austria)
3:15 pm - 3:20 pm
Introduction by Discussion Leader
3:20 pm - 3:35 pm
Kirill Zinovjev (Universidad de Valencia, Spain)
"Electrostatic Embedding of Machine Learning Potentials"
3:35 pm - 3:40 pm
Discussion
3:40 pm - 3:55 pm
Qianyi Cheng (University of Memphis, United States)
"RINRUS Toolkit and its Application in Studying Enzymatic Reactions"
3:55 pm - 4:00 pm
Discussion
4:00 pm - 5:30 pm
Poster Session
5:30 pm - 7:30 pm
Free Energy Calculations for Drug Discovery and Beyond
Discussion Leader: Ariane Nunes Alves (Technical University Berlin, Germany)
5:30 pm - 5:50 pm
Emilia P. Barros (ETH Zürich, Switzerland)
"Investigating Correlation Effects in Water Molecule Replacement in Protein Binding Sites"
5:50 pm - 6:00 pm
Discussion
6:00 pm - 6:20 pm
Franz Waibl (University of Innsbruck, Austria)
"Extending Grid Inhomogeneous Solvation Theory - Multiple Solvents and Salt-Water Mixtures"
6:20 pm - 6:30 pm
Discussion
6:30 pm - 6:50 pm
Hannah Baumann (UC Irvine, United States)
"Broadening the Scope and Improving the Accuracy of Potency Prediction in Drug Discovery"
6:50 pm - 7:00 pm
Discussion
7:00 pm - 7:20 pm
Yasser Almeida (Technical University Dortmund, Germany)
"CL-FEP, an End-State Approach for the Accurate Estimation of Binding Free Energies and its Application to the Study of Biomolecular Systems"
7:20 pm - 7:30 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Sunday
7:30 am - 8:30 am
Breakfast
9:00 am - 11:00 am
Protein Dynamics in Biomolecular Recognition
Discussion Leaders: Abigail Dommer (University of California, San Diego, United States)
9:00 am - 9:20 am
Malin Lüking (Uppsala University, Sweden)
"Metadynamics of Protein and DNA Binding"
9:20 am - 9:30 am
Discussion
9:30 am - 9:50 am
Monica Fernandez-Quintero (University of Innsbruck, Austria)
"Antibody Structure Prediction and Docking Improved by Paratope Ensembles in Solution"
9:50 am - 10:00 am
Discussion
10:00 am - 10:20 am
Ho Ting Henry Chan (University of Oxford, United Kingdom)
"Understanding SARS-CoV-2 Mpro Activity and Inhibition through Computational Modelling"
10:20 am - 10:30 am
Discussion
10:30 am - 10:50 am
Zonghua (Ally) Bo (University of Oxford, United Kingdom)
"Computational Studies on Squaramide-based Photo-switchable Anion Transporters"
10:50 am - 11:00 am
Discussion
11:00 am - 12:30 pm
Poster Session
Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pm - 1:30 pm
Lunch
1:30 pm - 2:30 pm
Mentorship Component: Career Panel
Discussion Leaders: Anna Sophia Kamenik (ETH Zürich, Switzerland)
1:30 pm - 2:20 pm
Panel Discussion
Career Panel
Marco De Vivo (Istituto Italiano di Tecnologia (IIT), Italy)
Tatjana Braun (Schrödinger GmbH, Germany)
Ewa Chudyk (Vertex Pharmaceuticals, United Kingdom)
Chris de Graaf (Sosei Heptares, United Kingdom)
Jesus Izaguirre (Roivant Sciences Inc, United States)
2:20 pm - 2:30 pm
General Discussion
2:30 pm - 3:00 pm
Evaluation Period
Complete the GRS Evaluation Forms; Election of Future Chair(s)
3:00 pm
Seminar Concludes