Wednesday - 29th of May
| 8:30 - 8:50 | Registration |
| 8:50 - 9:00 | Welcome |
| Session I: 9.00 – 12:25. Chair: Pengyu Ren | |
| 09:00 - 09:25 | Jay Ponder Surface Area & Volume in Tinker and their Applications |
| 09:25 - 09:50 | Bernard Brooks Understanding selectivity in sodium ion channels and an apoCHARMM update |
| 09:50 - 10:15 | Michael Schnieders Constant-pH Simulations with the Polarizable AMOEBA Force Field |
| 10:15 - 10:40 | Valerie Welborn User-friendly calculations of electric fields for molecular dynamics analysis |
| 10:40 - 11:10 | Break |
| 11:10 - 11:35 | Louis Lagardère Free energy simulations with Tinker-HP |
| 11:35 - 12:00 | Carine Clavaguera Vibrational circular dichroism spectroscopy in condensed phases with the AMOEBA force field |
| 12:00 - 12:25 | Margaret Blazhynska Water-Glycan Interactions Drive the SARS-CoV-2 Spike Dynamics: Insights into Glycan-Gate Control and Camouflage Mechanisms |
| 12:25 - 14:25 | Lunch |
| Session II: 14:25 – 17:50. Chair: Jean-Philip Piquemal | |
| 14:25 - 14:50 | Frank Jensen Ambiguities in Decomposing Molecular Polarizability into Atomic Charge-flow and Induced Dipole Contributions |
| 14:50 - 15:15 | Nohad Gresh Transferability versus conjugation in flexible anionic molecules |
| 15:15 - 15:40 | Giacomo Prampolini Joyce3.0: recent advances in QMD-FF development |
| 15:40 - 16:05 | Simon Huppert Nuclear quantum effects and their consequences for force field development |
| 16:05 16:35 | Break |
| 16:35 - 17:00 | Elton Oyarzua Implementation of the Bond Capacity Model for MD simulations on Tinker-HP |
| 17:00 - 17:25 | Sameer Varma New developments in AMOEBA-HFC |
| 17:25 - 17:50 | Chengwen Liu AMOEBA+ Model for Small Molecules and Peptides |
Thursday - 30th of May
| Session III: 9.00 – 12.25. Chair: Jay Ponder | |
| 09:00 - 09:25 | Jean-Philip Piquemal TBA |
| 09:25 - 09:50 | Thomas Plé FeNNol: an efficient and flexible library for building force-field-enhanced neural networks |
| 09:50 - 10:15 | Piero Altoè Simulations in the era of AI |
| 10:15 - 10:40 | Yanxing Wang Incorporation of Neural Network into AMOEBA |
| 10:40 - 11:10 | Break |
| 11:10 - 11:35 | Teresa Head-Gordon Understanding what makes an accurate force field |
| 11:35 - 12:00 | Rose Gogal Efficient Protein pKa Prediction using AMOEBA in Generalized Kirkwood Implicit Solvent |
| 12:00 - 12:25 | Michele Nottoli Large scale domain decomposition LPB calculations with the ddX library |
| 12:25 - 14:25 | Lunch |
| Session IV: 14:25 – 17:50. Chair: Filippo Lipparini | |
| 14:25 - 14:50 | Michele Ceotto Semiclassically Approximated Quantum Molecular Dynamics using Force Fields |
| 14:50 - 15:15 | G. Andrés Cisneros Interfacing QM/GEM via LICHEM, Tinker-HP and Psi4 |
| 15:15 - 15:40 | Jógvan Magnus H. Olsen MiMiC: A Framework for Multiscale Molecular Dynamics Simulations |
| 15:40 - 16:05 | Lee-Ping Wang Polarizable QM/MM model that combines state-averaged CASSCF and AMOEBA force field for photoreactions in proteins |
| 16:05 16:35 | Break |
| 16:35 - 17:00 | Patrizia Mazzeo Excited-State SCF Dynamics in Complex Systems: Unraveling the Photoactivation of a Blue-Light Using Flavin Photoreceptor |
| 17:00 - 17:25 | James Gonzales A Highly Parallel Implementation of the Spherical Grid and Treecode Algorithm for Electrostatic Interactions |
| 17:25 - 17:50 | Bruno von Bruening Distributed Multipoles from Stockholder Density Partitioning: New Developments, Benchmarking, and Machine Learning |
| Social Dinner, Restaurant “La Clessidra”, h. 20.00 | |
Friday - 31st of May
| Session V: 9:00 – 12:30. Chair: Laura Milena Pedraza Gonzalez | |
| 09:00 - 09:25 | Matthieu Montes High Performance Molecular Visualization with VTX |
| 09:25 - 09:50 | Luc-Henry Jolly TBA |
| 09:50 - 10:15 | Olivier Adjoua Overview of the Tinker-HP Platform: Toward the exascale computation |
| 10:15 - 10:45 | Break |
| 10:45 - 12:15 | Round table |
| 12:15 - 12:30 | Conclusive remarks |