Conference Schedule

Conference Schedule

Tuesday, May 6th

Time Speaker Title
8:00 - 8:40 Venue opens; Set up posters for evening poster session; continental breakfast
8:40 - 9:00 Welcome + Opening Remarks
Session Chair TBD
9:00 - 9:25 David Mobley Binding free energy calculations with separated topologies -- successes and challenges
9:25 - 9:50 Darrin York Advanced alchemical free energy methods for drug discovery in AMBER/AMBER Drug Discovery Boost
9:50 - 10:15 Emilio Gallicchio The Alchemical Transfer Method: Theory, Methods, and Applications
10:15 - 10:40 Steven Albanese Free Energy Calculations for ADMET Liabilities: A Cyp2D6 case study
10:40 - 11:00 Break
Session Chair TBD
11:00 - 11:25 Barbara Farkas Revisiting fragment screening campaigns through the eye of absolute binding FEP
11:25 - 11:50 Daniel Cole A transferable double exponential force field for condensed phase simulations
11:50 - 12:15 Vytautas Gapsys ABFE pitfalls in virtual screening
12:15 - 1:40 Lunch
Session Chair TBD
1:40 - 2:30 Dennis Hu Keynote Speaker #1: Not Your Grandparents' Drugs: Modern Highlights in Small Molecule Drug Discovery
2:30 - 2:55 Matthew Segall Physical Model Induction with QuanSA: Affinity Prediction that is Synergistic with Simulation-Based Methods
2:55 - 3:20 Ara Abramyan Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands
3:20 - 3:40 Break
Session Chair TBD
3:40 - 4:05 Jonathan Essex Grand Canonical Nonequilibrium Candidate Monte Carlo for In Silico Prediction of Fragment Binding Sites, Modes, and Affinities
4:05 - 4:30 Hannah Baumann The Alchemist's toolbox: Expanding the domain of applicability of the OpenFE ecosystem
4:30 - 5:00 1-min Poster Flash Talks
5:00 - 6:30 Poster Session 1 - Sponsored by JCIM

Wednesday, May 7th

Time Speaker Title
8:00 - 8:30 Venue opens; Set up posters for evening poster session; continental breakfast
8:30 - 8:35 Opening Announcements; poster prizes
Session Chair TBD
8:35 - 9:00 John Chodera TBD
9:00 - 9:25 Michael Shirts Playing Mr. Potato Head with Free Energy Methods: Alchemical Metadynamics, Replica Exchange of Expanded Ensembles (REXEE), and Multi-Topology Replica Exchange of Expanded Enseble (MT-REXEE)
9:25 - 9:50 Finlay Clark Robust Automated Truncation Point Selection for Molecular Simulations
9:50 - 10:15 Michael Liesen Implementing Ligand Overlay in λ-Dynamics with Bias-Updated Gibbs Sampling (LaDyBUGS) as an Alternative Topology Model for Free Energy Calculations
10:15 - 10:35 Break
Session Chair TBD
10:35 - 11:00 Anupam Ojha End-to-end automated simulation pipeline with machine-learned force fields for accelerated drug-target kinetic and thermodynamic predictions
11:00 - 11:25 William (Zhiyi) Wu Target deconvolution with ABFE calculations
11:25 - 11:50 Gianni De Fabritiis Accurate Relative Binding Free Energy Calculations Using AceForce 1.0
11:50 - 1:10 Lunch
Session Chair TBD
1:10 - 2:00 Rommie Amaro Keynote Speaker #2: Multiscale Computational Microscopy
2:00 - 2:25 Shams Mehdi AI-augmented Molecular Dynamics for Drug Dissociation Kinetics and Interpretable Insights into Drug-Target Interactions
2:25 - 2:50 Natasja Brooijmans TBD
2:50 - 3:10 Break + Group Photo
Session Chair TBD
3:10 - 3:35 Abba Leffler Exploiting solvent exposed salt-bridge interactions for the discovery of potent inhibitors of SOS1 using free-energy perturbation simulations
3:35 - 4:00 Olivia Pierce Computational Modeling of Heterobifunctional Degraders of Catalytically Inactive Interleukin Receptor Associated Kinase 3 (IRAK3)
4:00 - 4:30 1-min Poster Flash Talks
4:30 - 6:00 Poster Session 2 - Sponsored by JCTC
6:00 - 6:30 Travel to evening social
6:30 - Social Hosted by Schrödinger

Thursday, May 8th

Time Speaker Title
8:00 - 8:30 Venue opens; continental breakfast
8:30 - 8:35 Opening Announcements; poster prizes
Session Chair Amirmasoud Samadi
8:35 - 9:00 Lingle Wang Free Energy Calculations to Advance Drug Discovery: Small Molecules, Peptides, and Biologics
9:00 - 9:25 Stefan Boresch Direct free energy simulations with neural network potentials
9:25 - 9:50 Sirish Kaushik Lakkaraju MDFit+: Integrating machine-learning & molecular simulations to predict ligand potency
9:50 - 10:15 Xinqiang Ding Improve Free Energy Estimate for Free
10:15 - 10:35 Break
Session Chair Michael Liesen
10:35 - 11:00 Huafeng Xu Free energy calculations in the discovery and optimization of targeted protein degraders
11:00 - 11:25 Niels Kristian Madsen Residence-time scoring for high-throughput computer-aided drug design
11:25 - 11:50 Abir Ganguly Accurate binding affinity predictions for protein-peptide systems using physics-based methods
11:50 - 12:00 Closing Remarks