Sunday
2:00 pm - 9:00 pm
Arrival and Check-in
6:00 pm - 7:00 pm
Dinner
7:30 pm - 7:40 pm
Introductory Comments by GRC Site Staff / Welcome from the GRC Chair
7:40 pm - 9:30 pm
Linking Molecular Structure and Dynamics to Function
Discussion Leader: Andrea Cavalli (Istituto Italiano di Tecnologia, Italy)
7:40 pm - 7:55 pm
Introduction by Discussion Leader
7:55 pm - 8:20 pm
Adrian Mulholland (University of Bristol, United Kingdom)
"Multiscale Simulation for Chemical Biology: from Enzyme Evolution to Interactive Drug Design in Virtual Reality"
8:20 pm - 8:25 pm
Discussion
8:25 pm - 8:50 pm
Marco De Vivo (Istituto Italiano di Tecnologia (IIT), Italy)
"Simulations of RNA Ssplicing: Catalysis and Inhibition of Group II Introns"
8:50 pm - 8:55 pm
Discussion
8:55 pm - 9:20 pm
Ana Nicoleta Bondar (University of Bucharest, Romania)
"Graph-Based Algorithms to Dissect Dynamic Protein-Water Hydrogen-Bond Networks"
9:20 pm - 9:25 pm
Discussion
9:25 pm - 9:30 pm
General Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Bridging Experiment and Theory
Discussion Leaders: Luciano Abriata (EPFL, Switzerland)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:45 am
Georgios Skiniotis (Stanford University, United States)
"CryoEM of G Protein-Coupled Receptors; from Structure and Dynamics to Drug Discovery"
9:45 am - 9:50 am
Discussion
10:00 am - 10:30 am
Charalampos Babis Kalodimos (St Jude Children’s Research Hospital, United States)
"The Conformational Landscape of Protein Kinases in Physiology and Disease"
10:30 am - 10:35 am
Discussion
10:35 am - 11:10 am
Coffee Break
11:10 am - 11:40 am
Chris de Graaf (Sosei Heptares, United Kingdom)
"Free Energy Simulations for Structure-Based Drug Design Across the Diverse Orthosteric to Allosteric GPCRome"
11:40 am - 11:45 am
Discussion
11:45 am - 12:15 pm
Jesus Izaguirre (Roivant Sciences Inc, United States)
"Atomic-Resolution Prediction of Degrader-mediated Ternary Complex Structures by Combining Molecular Simulations with Hydrogen Deuterium Exchange"
12:15 pm - 12:20 pm
Discussion
12:20 pm - 12:40 pm
General Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:30 pm
Free Time
3:00 pm - 4:00 pm
The GRC Power Hour™
The GRC Power Hour™ is designed to address diversity and inclusion in the scientific workplace by providing a safe environment for informal and meaningful conversations amongst colleagues of all career stages. The program supports the professional growth of all members of our communities, including ethnicity, race and/or gender identity by providing an open forum for discussion and mentoring.
Organizers: Zoe Cournia (Biomedical Research Foundation of the Academy of Athens, Greece) and Natalie Fey (University of Bristol, United Kingdom)
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
From Quantum Dynamics to Multiscale Modeling of Materials and Interfaces
Discussion Leader: Carles Curutchet (University of Barcelona, Spain)
6:00 pm - 6:15 pm
Introduction by Discussion Leader
6:15 pm - 6:45 pm
Sotiris Xantheas (Pacific Northwest National Laboratory, United States)
"The Many Body-Expansion: an Efficient Tool of Dissecting Chemical Bonds and Driving Dynamics"
6:45 pm - 6:50 pm
Discussion
6:50 pm - 7:20 pm
Seonah Kim (Colorado State University, United States)
"Computational Design Principles for Sustainable Chemistry: from Biomass to Renewable Biofuel and Biomaterials"
7:20 pm - 7:25 pm
Discussion
7:25 pm - 7:55 pm
Eelke Bart Lenselink (Galapagos, Belgium)
"Multi-Task Machine Learning Models for Molecular Property Prediction"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Tuesday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Group Photo
9:00 am - 12:30 pm
Modeling Nucleic Acids
Discussion Leader: Modesto Orozco (IRB Barcelona, Spain)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:40 am
Thomas Cheatham (University of Utah, United States)
"Recent Advances and Successes in the Simulation of Nucleic Acids"
9:40 am - 9:45 am
Discussion
9:45 am - 10:10 am
Rosana Collepardo (University of Cambridge, United Kingdom)
"Multiscale Modelling of Liquid-Like Nucleosomes Inside Chromatin"
10:10 am - 10:15 am
Discussion
10:15 am - 10:45 am
Coffee Break
10:45 am - 11:10 am
Alberto Perez (University of Florida, United States)
"Predicting Protein-DNA Complexes from Simulations"
11:10 am - 11:15 am
Discussion
11:15 am - 11:25 am
Gabriela da Rosa (Instituto Pasteur de Montevideo/ CENUR Litoral Norte, Udelar/PEDECIBA, Uruguay)
"Development of a Hybrid Coarse-Grained Hamiltonian for the Simulation of DNA and Chromatin"
11:25 am - 11:30 am
Discussion
11:30 am - 11:55 am
Tom Kurtzman (Lehman College, United States)
"Water Structural Frustration in Protein Binding Sites"
11:55 am - 12:00 pm
Discussion
12:00 pm - 12:25 pm
Karissa Sanbonmatsu (Los Alamos National Laboratory, United States)
"From Large-Scale Simulations of Genes to 3-D Reconstructions of Chromosomes"
12:25 pm - 12:30 pm
Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:30 pm
Free Time
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
Multiscale Modeling for Computer-Aided Drug Design
Discussion Leader: Simone Fulle (Novo Nordisk A/S, Denmark)
6:00 pm - 6:15 pm
Introduction by Discussion Leader
6:15 pm - 6:40 pm
Ruben Abagyan (University of California, San Diego, United States)
"Thousands of Evolving in silico Models enable Fast Discovery of Leads with Beneficial Target Profiles"
6:40 pm - 6:55 pm
Discussion
6:55 pm - 7:20 pm
Paul Robustelli (Dartmouth College, United States)
"How Do Small Molecule Drugs Bind Intrinsically Disordered Proteins?"
7:20 pm - 7:35 pm
Discussion
7:35 pm - 7:45 pm
Carolina Estarellas (University of Barcelona. Faculty of Pharmacy and Food Science, Spain)
"Elucidating the Isoform-Selectivity of AMPK Towards Direct Activators: The Importance of the Dynamics in the Structure-Activity Relationship"
7:45 pm - 8:00 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Using Machine Learning for Molecular Design
Discussion Leader: Natalie Fey (University of Bristol, United Kingdom)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:40 am
Tatjana Braun (Schrödinger GmbH, Germany)
"Combining Machine Learning and Physics Based Modeling - A new Paradigm for Lead Optimization"
9:40 am - 9:50 am
Discussion
9:50 am - 10:15 am
Gianni De Fabritiis (Universitat Pompeu Fabra, Spain)
"Machine Learning Coarse-Grained Potentials for Protein Folding"
10:15 am - 10:25 am
Discussion
10:25 am - 10:50 am
Coffee Break
10:50 am - 11:15 am
Olexandr Isayev (Carnegie Mellon University, United States)
"Neural Networks Learning Computational Chemistry"
11:15 am - 11:25 am
Discussion
11:25 am - 11:50 am
Robert Paton (Colorado State University, United States)
"Harnessing QM & ML to Predict Open-Shell Chemistry: from Reactivity to Redox Flow Batteries"
11:50 am - 12:00 pm
Discussion
12:00 pm - 12:10 pm
Ziyue Yang (University of Rochester, United States)
"Now what Sequence? Pre-trained Ensembles for Bayesian Optimization"
12:10 pm - 12:15 pm
Discussion
12:15 pm - 12:30 pm
General Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:30 pm
Free Time
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
Integrating Big Data in Drug Discovery Applications: From Allostery to Biologics Design
Discussion Leader: Kenneth Merz (Michigan State University, United States)
6:00 pm - 6:15 pm
Introduction by Discussion Leader
6:15 pm - 6:45 pm
Emilia P. Barros (ETH Zürich, Switzerland)
"Accounting for Solvation Correlation Effects in the Computational Prediction of Water Energetics"
6:45 pm - 6:50 pm
Discussion
6:50 pm - 7:20 pm
Masha Niv (The Hebrew University of Jerusalem, Israel)
"The Taste of Drugs and Food - Learning with Big (and Small) Data"
7:20 pm - 7:25 pm
Discussion
7:25 pm - 7:55 pm
Rebecca Wade (Heidelberg University and HITS, Germany)
"Computation of Drug-Target Binding Kinetics"
7:55 pm - 8:00 pm
Discussion
8:00 pm - 9:00 pm
Dinner
Thursday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Business Meeting
Nominations for the Next Vice Chair(s); Complete the GRC Evaluation Forms; Discuss Future Dates and Venue; Election of the Next Vice Chair(s)
9:00 am - 12:30 pm
Methods and Applications in Free Energy Calculations
Discussion Leader: Chris Chipot (CNRS/University of Illinois, France)
9:00 am - 9:20 am
Introduction by Discussion Leader
9:20 am - 9:50 am
William Jorgensen (Yale University, United States)
"Free-Energy Calculations vs COVID-19"
9:50 am - 9:55 am
Discussion
9:55 am - 10:25 am
Darrin York (Rutgers University, United States)
"Quantum/Deep Learning Force Fields and Free Energy Methods for RNA Catalysis and Drug Discovery"
10:25 am - 10:30 am
Discussion
10:30 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Henry Woodcock (University of South Florida, United States)
"Making the Inaccessible, Accessible: Obtaining Accurate QM/MM Free Energies at Affordable Costs"
11:30 am - 11:35 am
Discussion
11:35 am - 12:05 pm
Hugo Gutierrez-De-Teran (Uppsala University, Sweden)
"Q-FEP: Physics-Based Ligand Screening and Optimization with High-Throughput Free Energy Simulations"
12:05 pm - 12:10 pm
Discussion
12:10 pm - 12:30 pm
General Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:30 pm
Free Time
4:30 pm - 6:00 pm
Poster Session
6:00 pm - 8:00 pm
Modeling Large-Scale Conformational Dynamics
Discussion Leader: Julien Michel (University of Edinburgh, United Kingdom)
6:00 pm - 6:15 pm
Introduction by Discussion Leader
6:15 pm - 6:40 pm
Andrew White (University of Rochester, United States)
"Going Beyond Protein Structure With Deep Learning"
6:40 pm - 6:45 pm
Discussion
6:45 pm - 7:10 pm
Rommie Amaro (University of California, San Diego, United States)
"Multiscale In Situ Computational Microscopy"
7:10 pm - 7:15 pm
Discussion
7:15 pm - 7:40 pm
Olga Kononova (Roivant Sciences, United States)
"Building a Continuous Representation of Atomic Environment for Efficient Estimation of Force Field Parameters"
7:40 pm - 7:45 pm
Discussion
7:45 pm - 8:00 pm
General Discussion
8:00 pm - 9:00 pm
Dinner
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure