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Saturday
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| 2:00 pm - 5:00 pm |
Arrival and Check-in
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| 3:30 pm - 3:45 pm |
Introductory Comments by GRC Site Staff / Welcome from the GRS Chair
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| 3:45 pm - 4:30 pm |
Ab Initio and Data-Driven Modeling
Discussion Leader: Muammar El Khatib Rodriguez (Brown University, USA)
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| 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"
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| 4:00 pm - 4:05 pm |
Discussion
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| 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"
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| 4:20 pm - 4:25 pm |
Discussion
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| 4:25 pm - 4:30 pm |
General Discussion
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| 4:30 pm - 6:00 pm |
Poster Session
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| 6:00 pm - 7:00 pm |
Dinner
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| 7:30 pm - 9:30 pm |
Quantum Chemistry
Discussion Leader: Angela Wilson (Michigan State University, USA)
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| 7:30 pm - 7:45 pm |
Inga Ulusoy (Michigan State University, USA)
"Electron and Electron-Nuclear Dynamics: Towards Charge-Directed Chemistry"
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| 7:45 pm - 7:50 pm |
Discussion
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| 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?"
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| 8:05 pm - 8:10 pm |
Discussion
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| 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"
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| 8:25 pm - 8:30 pm |
Discussion
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| 8:30 pm - 8:45 pm |
Sebastian Lee (California Institute of Technology, USA)
"Analytical Nuclear Gradients for Projection-Based Wavefunction-in-DFT Embedding"
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| 8:45 pm - 8:50 pm |
Discussion
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| 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"
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| 9:05 pm - 9:10 pm |
Discussion
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| 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"
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| 9:25 pm - 9:30 pm |
Discussion
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Sunday
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| 7:30 am - 8:30 am |
Breakfast
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| 9:00 am - 11:00 am |
Modeling Dynamics and Reactivity / Mentorship Component: Career Challenges
Discussion Leader: Pascal Merz (University of Colorado Boulder, USA)
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| 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"
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| 9:15 am - 9:20 am |
Discussion
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| 9:20 am - 9:35 am |
Joel Montalvo Acosta (University of Strasbourg, France)
"A Linear Interaction Energy Model for Cavitand Host-Guest Binding Affinities"
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| 9:35 am - 9:40 am |
Discussion
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| 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"
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| 9:55 am - 10:00 am |
Discussion
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| 10:00 am - 10:15 am |
Mihai Razvan Burai Patrascu (McGill University, Canada)
"A Robust Method for Modeling the Sugar Puckering of Nucleosides"
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| 10:15 am - 10:20 am |
Discussion
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| 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 "
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| 10:35 am - 10:40 am |
Discussion
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| 10:40 am - 11:00 am |
Panel Discussion
Career Challenges: Taking the Next Step After Graduate School
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Angela Wilson (Michigan State University, USA)
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Michelle Lamb (AstraZeneca, USA)
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| 11:00 am - 12:30 pm |
Poster Session
Coffee will be served in the poster area from 11:00 am - 11:30 am
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| 12:30 pm - 1:30 pm |
Lunch
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| 1:30 pm - 2:30 pm |
Methods and Applications in Medicinal Chemistry
Discussion Leader: Matthew O'Meara (University of California, San Francisco, USA)
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| 1:30 pm - 1:45 pm |
Danielle Bergazin (University of California, Irvine, USA)
"BLUES: Binding Mode of Ligands Using Enhanced Sampling"
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| 1:45 pm - 1:50 pm |
Discussion
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| 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"
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| 2:05 pm - 2:10 pm |
Discussion
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| 2:10 pm - 2:25 pm |
Joshua Pottel (University of California, San Francisco, USA)
"Should Excipients Be Promoted from 'Extra' to 'Co-Protagonist'?"
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| 2:25 pm - 2:30 pm |
Discussion
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| 2:30 pm - 3:00 pm |
Evaluation Period
Fill in GRS Evaluation Forms
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| 3:00 pm |
Seminar Concludes
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