Saturday
2:00 pm - 5:00 pm
Arrival and Check-in
3:30 pm - 3:45 pm
Introductory Comments by GRC Site Staff / Welcome from the GRS Chair
3:45 pm - 4:30 pm
Ab Initio and Data-Driven ModelingDiscussion Leader: Muammar El Khatib Rodriguez (Brown University, USA)
3:45 pm - 4:00 pm
Yu-Hang Tang (Lawrence Berkeley National Laboratory, USA)
"A Molecular Fingerprint Algorithm for Learning Force Fields from Ab Initio Calculations"
4:00 pm - 4:05 pm
Discussion
4:05 pm - 4:20 pm
Thierry Tsafack (U.S. Army Research, Development and Engineering Center, USA)
"Computational Analysis of the Formation and Dissociation of Molybdenum Oxysulfide Rings: A Sulfurization Pathway for Molybdenum Trioxide in Two-Dimensional Molybdenum Disulfide Growth"
4:20 pm - 4:25 pm
Discussion
4:25 pm - 4:30 pm
General Discussion
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Quantum Chemistry
Discussion Leader: Angela Wilson (Michigan State University, USA)
7:30 pm - 7:45 pm
Inga Ulusoy (Michigan State University, USA)
"Electron and Electron-Nuclear Dynamics: Towards Charge-Directed Chemistry"
7:45 pm - 7:50 pm
Discussion
7:50 pm - 8:05 pm
Jerome Gonthier (University of California, Berkeley, USA)
"What Does It Take to Compute Accurate 2-Body and 3-Body Dispersion Energies?"
8:05 pm - 8:10 pm
Discussion
8:10 pm - 8:25 pm
Farnaz Shakib (University of California, San Diego, USA)
"Investigating Proton-Coupled Electron Transfer Reactions via Quasi-Diabatic Dynamics Propagation"
8:25 pm - 8:30 pm
Discussion
8:30 pm - 8:45 pm
Sebastian Lee (California Institute of Technology, USA)
"Analytical Nuclear Gradients for Projection-Based Wavefunction-in-DFT Embedding"
8:45 pm - 8:50 pm
Discussion
8:50 pm - 9:05 pm
Tamara Husch (ETH Zurich, Switzerland)
"Achieving a Favorable Trade-off Between Accuracy and Computational Efficiency for Quantum Chemical Methods"
9:05 pm - 9:10 pm
Discussion
9:10 pm - 9:25 pm
Davide Presti (University of Minnesota, USA)
"Exploring the Nature of Electronic Excitations in Organic Photoredox Catalysts with RASCI-PDFT"
9:25 pm - 9:30 pm
Discussion
Sunday
7:30 am - 8:30 am
Breakfast
9:00 am - 11:00 am
Modeling Dynamics and Reactivity / Mentorship Component: Career Challenges
Discussion Leader: Pascal Merz (University of Colorado Boulder, USA)
9:00 am - 9:15 am
Efrem Braun (University of California, Berkeley, USA)
"Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited"
9:15 am - 9:20 am
Discussion
9:20 am - 9:35 am
Joel Montalvo Acosta (University of Strasbourg, France)
"A Linear Interaction Energy Model for Cavitand Host-Guest Binding Affinities"
9:35 am - 9:40 am
Discussion
9:40 am - 9:55 am
Joseph Persichetti (Pennsylvania State University, USA)
"Towards the Modeling of an Ensemble of Reaction Pathways in QM/MM Simulations While Considering the Effects of Conformational Dynamics"
9:55 am - 10:00 am
Discussion
10:00 am - 10:15 am
Mihai Razvan Burai Patrascu (McGill University, Canada)
"A Robust Method for Modeling the Sugar Puckering of Nucleosides"
10:15 am - 10:20 am
Discussion
10:20 am - 10:35 am
Abigail Dommer (University of California, San Diego, USA)
"The Molecular Dynamics of Fatty Acid Monolayers at Marine Aerosol Surfaces "
10:35 am - 10:40 am
Discussion
10:40 am - 11:00 am
Panel Discussion
Career Challenges: Taking the Next Step After Graduate School
Angela Wilson (Michigan State University, USA)
Michelle Lamb (AstraZeneca, USA)
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
Methods and Applications in Medicinal Chemistry
Discussion Leader: Matthew O'Meara (University of California, San Francisco, USA)
1:30 pm - 1:45 pm
Danielle Bergazin (University of California, Irvine, USA)
"BLUES: Binding Mode of Ligands Using Enhanced Sampling"
1:45 pm - 1:50 pm
Discussion
1:50 pm - 2:05 pm
Matteo Aldeghi (Max Planck Institute for Biophysical Chemistry, Germany)
"Predictions of Ligand Binding Affinity Changes upon Protein Mutation Using Non-Equilibrium Free Energy Calculations"
2:05 pm - 2:10 pm
Discussion
2:10 pm - 2:25 pm
Joshua Pottel (University of California, San Francisco, USA)
"Should Excipients Be Promoted from 'Extra' to 'Co-Protagonist'?"
2:25 pm - 2:30 pm
Discussion
2:30 pm - 3:00 pm
Evaluation Period
Fill in GRS Evaluation Forms
3:00 pm
Seminar Concludes
