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 Staff / Welcome and Introduction from the Chairs
7:40 pm - 9:30 pm
Reactivity in Homogeneous Catalysis
Discussion Leader: Jeremy Harvey (KU Leuven, Belgium)
7:40 pm - 7:55 pm
Introduction by Discussion Leader
7:55 pm - 8:25 pm
Pavel Dub (Schrödinger, Inc., United States)
"Molecular Catalysts Design with Massively Parallel Physics-Based Computational Workflow"
8:25 pm - 8:35 pm
Discussion
8:35 pm - 9:05 pm
Olaf Wiest (University of Notre Dame, United States)
"Predictive Chemistry: Q2MM, ML and LLM's"
9:05 pm - 9:15 pm
Discussion
9:15 pm - 9:30 pm
General Discussion
Monday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Structure, Dynamics and Reactivity of Biomolecules
Discussion Leader: Ana Nicoleta Bondar (University of Bucharest, Romania)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:45 am
Ewa Chudyk (Vertex Pharmaceuticals, United Kingdom)
"Rational Design of a New ATR Kinase Inhibitor: Berzosertib (M6620/VX-970)"
9:45 am - 9:55 am
Discussion
9:55 am - 10:25 am
Giulia Palermo (University of California, Riverside, United States)
"Dynamics and Mechanisms of CRISPR-Cas9 Through the Lens of Computational Methods"
10:25 am - 10:35 am
Discussion
10:35 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Ron Dror (Stanford University, United States)
"Achieving Fine Control of Drug Target Function via Learning and Simulation of 3D Structure"
11:30 am - 11:40 am
Discussion
11:40 am - 11:55 am
Short Talk Selected from Poster Abstracts
11:55 am - 12:00 pm
Discussion
12:00 pm - 12:10 pm
Late-Breaking Topic
12:10 pm - 12:20 pm
Discussion
12:20 pm - 12:30 pm
General Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 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.
Organizer: Rommie Amaro (University of California, San Diego, United States)
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Photochemistry and Excited States
Discussion Leader: Judy Wu (University of Houston, United States)
7:30 pm - 7:45 pm
Introduction by Discussion Leader
7:45 pm - 8:15 pm
Steven Lopez (Northeastern University, United States)
"Machine-Learning-Accelerated Photodynamics Simulations in Complex Environments"
8:15 pm - 8:25 pm
Discussion
8:25 pm - 8:55 pm
Basile Curchod (University of Bristol, United Kingdom)
"Toward More Realistic Simulations of Photochemical Reactions"
8:55 pm - 9:05 pm
Discussion
9:05 pm - 9:20 pm
Short Talk Selected from Poster Abstracts
9:20 pm - 9:25 pm
Discussion
9:25 pm - 9:30 pm
General Discussion
Tuesday
7:30 am - 8:30 am
Breakfast
8:30 am - 9:00 am
Group Photo
9:00 am - 12:30 pm
Mechanistic Studies of Homogeneous Catalysis
Discussion Leader: Claire McMullin (University of Bath, United Kingdom)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:45 am
Raghavan B. Sunoj (Indian Institute of Technology Bombay, India)
"Noncovalent Interactions in Asymmetric Catalysis: From Molecular Insights to Predictions"
9:45 am - 9:55 am
Discussion
9:55 am - 10:25 am
Xin Hong (Zhejiang University, China)
"Data-Driven QSAR Modelling and Prediction of Asymmetric Catalysis"
10:25 am - 10:35 am
Discussion
10:35 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Mikko Muuronen (Janssen Pharmaceutica NV, Belgium)
"Impact of Fast Mechanistic Studies in Industrial Setting"
11:30 am - 11:40 am
Discussion
11:40 am - 11:55 am
Short Talk Selected from Poster Abstracts
11:55 am - 12:00 pm
Discussion
12:00 pm - 12:15 pm
Short Talk Selected from Poster Abstracts
12:15 pm - 12:20 pm
Discussion
12:20 pm - 12:30 pm
General Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Machine Learning
Discussion Leader: Connor Coley (Massachusetts Institute of Technology, United States)
7:30 pm - 7:45 pm
Introduction by Discussion Leader
7:45 pm - 8:15 pm
Alpha Lee (PostEra, United States)
"Accelerating Hit Finding in Drug Design with Machine Learning"
8:15 pm - 8:25 pm
Discussion
8:25 pm - 8:55 pm
David Balcells (University of Oslo, Norway)
"Generative Machine Learning for Transition Metal Complexes"
8:55 pm - 9:05 pm
Discussion
9:05 pm - 9:20 pm
Short Talk Selected from Poster Abstracts
9:20 pm - 9:25 pm
Discussion
9:25 pm - 9:30 pm
General Discussion
Wednesday
7:30 am - 8:30 am
Breakfast
9:00 am - 12:30 pm
Designs and Predictions Across Computational Chemistry
Discussion Leader: Jorge J. Carbó (Universitat Rovira i Virgili, Spain)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:45 am
Kjell Jorner (ETH Zurich, Switzerland)
"Semi-Empirical Property Predictors for Molecular Design"
9:45 am - 9:55 am
Discussion
9:55 am - 10:25 am
Ganna Gryn'ova (University of Birmingham, United Kingdom)
"Exploring Chemical Space with New Machine Learning Representations and Dimensionality Reduction"
10:25 am - 10:35 am
Discussion
10:35 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
O. Maduka Ogba (Chapman University, United States)
"Predicting the Reactivity of s -Block Metal Salts as Lewis Acids for Activating Fluoride Bonds"
11:30 am - 11:40 am
Discussion
11:40 am - 12:10 pm
Zhongyue John Yang (Vanderbilt University, United States)
"Mutexa: A Computational Ecosystem for Protein Engineering"
12:10 pm - 12:20 pm
Discussion
12:20 pm - 12:30 pm
General Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
New Insights in Biomolecular Systems
Discussion Leader: Emilio Gallicchio (Brooklyn College of the City University of New York, United States)
7:30 pm - 7:45 pm
Introduction by Discussion Leader
7:45 pm - 8:15 pm
Sereina Riniker (ETH Zurich, Switzerland)
"Combining MD Simulations and Machine Learning for the Study of Biomolecular Systems"
8:15 pm - 8:25 pm
Discussion
8:25 pm - 8:55 pm
Qiang Cui (Boston University, United States)
"Analysis of Protein Allostery Using Molecular Simulations, Machine Learning and Thermodynamic Models"
8:55 pm - 9:05 pm
Discussion
9:05 pm - 9:20 pm
Short Talk Selected from Poster Abstracts
9:20 pm - 9:25 pm
Discussion
9:25 pm - 9:30 pm
General Discussion
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
Method Development and HPC
Discussion Leader: Paul Zimmerman (University of Michigan, United States)
9:00 am - 9:15 am
Introduction by Discussion Leader
9:15 am - 9:45 am
Jean-Philip Piquemal (Sorbonne Université, France)
"High-Resolution Molecular Dynamics Simulations for Biophysics with Tinker-HP"
9:45 am - 9:55 am
Discussion
9:55 am - 10:25 am
Happy Sithole (CHPC, South Africa)
"High Performance Computing Driving Developments in South Africa and the African Continent"
10:25 am - 10:35 am
Discussion
10:35 am - 11:00 am
Coffee Break
11:00 am - 11:30 am
Jin Qian (Lawrence Berkeley National Lab, United States)
"Development of Digital Twin and Real-Space DFT"
11:30 am - 11:40 am
Discussion
11:40 am - 11:55 am
Short Talk Selected from Poster Abstracts
11:55 am - 12:00 pm
Discussion
12:00 pm - 12:10 pm
Late-Breaking Topic
12:10 pm - 12:20 pm
Discussion
12:20 pm - 12:30 pm
General Discussion
12:30 pm - 1:30 pm
Lunch
1:30 pm - 4:00 pm
Free Time
4:00 pm - 6:00 pm
Poster Session
6:00 pm - 7:00 pm
Dinner
7:30 pm - 9:30 pm
Solids and Surfaces
Discussion Leader: Seonah Kim (Colorado State University, United States)
7:30 pm - 7:45 pm
Introduction by Discussion Leader
7:45 pm - 8:15 pm
Carole Morrison (University of Edinburgh, United Kingdom)
"The (Other) Big Bang Theory: Predicting Impact Sensitivities for Energetic Materials from First Principles"
8:15 pm - 8:25 pm
Discussion
8:25 pm - 8:55 pm
Judy Hart (UNSW Sydney, Australia)
"Control of Surface Chemistry for Optimising Catalytic Activity Through Doping and Ferroelectric Polarisation"
8:55 pm - 9:05 pm
Discussion
9:05 pm - 9:20 pm
Short Talk Selected from Poster Abstracts
9:20 pm - 9:25 pm
Discussion
9:25 pm - 9:30 pm
General Discussion
Friday
7:30 am - 8:30 am
Breakfast
9:00 am
Departure