| 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: George Giambasu | ||
| 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 - 10:35 | Break | |
| Session Chair: Alex Williams | ||
| 10:35 - 11:00 | Barbara Farkas | Revisiting fragment screening campaigns through the eye of absolute binding FEP |
| 11:00 - 11:25 | Daniel Cole | A transferable double exponential force field for condensed phase simulations |
| 11:25 - 11:50 | Vytautas Gapsys | ABFE pitfalls in virtual screening |
| 11:50 - 1:10 | Lunch | |
| Session Chair: Heidi Koldsø | ||
| 1:10 - 2:00 | Dennis Hu | Keynote Speaker #1: Not Your Grandparents' Drugs: Modern Highlights in Small Molecule Drug Discovery |
| 2:00 - 2:25 | Matthew Segall | Physical Model Induction with QuanSA: Affinity Prediction that is Synergistic with Simulation-Based Methods |
| 2:25 - 2:50 | Ara Abramyan | Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands |
| 2:50 - 3:10 | Break | |
| Session Chair: AK Nandkeolyar | ||
| 3:10 - 3:35 | Jonathan Essex | Grand Canonical Nonequilibrium Candidate Monte Carlo for In Silico Prediction of Fragment Binding Sites, Modes, and Affinities |
| 3:35 - 4:00 | Hannah Baumann | The Alchemist's toolbox: Expanding the domain of applicability of the OpenFE ecosystem |
| 4:00 - 4:30 | 1-min Poster Flash Talks | |
| 4:30 - 6:00 | Poster Session 1 - Sponsored by JCIM | |
| 6:00 - 6:30 | Travel to evening social | |
| 6:30 - | Social Hosted by Schrödinger |
| 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: Cesar Mendoza-Martinez | ||
| 8:35 - 9:00 | John Chodera | Teaching free energy calculations to learn |
| 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: Cristian Gabellini | ||
| 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: Jonah Vilseck | ||
| 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 | Drugging the undruggable using covalency and computationally-driven design |
| 2:50 - 3:10 | Break + Group Photo | |
| Session Chair: Dima Lupyan | ||
| 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 | Ternary Complex Modeling and Free Energy Calculations of Heterobifunctional Degraders of IRAK3 |
| 4:00 - 4:25 | Steven Albanese | Free Energy Calculations for ADMET Liabilities: A Cyp2D6 case study |
| 4:25 - 4:55 | 1-min Poster Flash Talks | |
| 5:00 - 6:30 | Poster Session 2 - Sponsored by JCTC (with drinks) |
| 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 |