Opening
| TIME | ACTIVITY | |||||
| 8:45 | Opening remarks |
| TIME | SPEAKER | GROUP | TITLE | |||
| 9:00 | Alexander Humeniuk | Glover, NYU Shanghai | Multistate, polarizable QM/MM embedding scheme based on the direct reaction field method: implementation details and challenges | |||
| 9:30 | Amiel Paz | Glover, NYU Shanghai | Pushing the boundaries: QM/MM simulations of excited state dynamics in the condensed phase | |||
| 10:00 | Andres Urbina | Slipchenko, Purdue | Exploring GPCR-Ligand Interactions Using the Effective Fragment Potential Method | |||
| 10:30 | Dustin Broderick | Herbert, OSU | A Framework for Managing Complexity in Fragmentation |
| TIME | ACTIVITY | MODERATORS | ||||
| 11:00 | Breakout rooms for discussion & lunch | Oliviero Andreussi, Alexander Sokolov |
| TIME | SPEAKER | GROUP | TITLE | |||
| 12:30 | Xuecheng Shao | Pavanello, Rutgers | A Density-Functionalization of QM/MM | |||
| 1:00 | Jorge Nochebuena | Cisneros, UT Dallas | QM/MM Simulations with the Gaussian Electrostatic Model | |||
| 1:30 | Saswata Dasgupta | Paesani, UCSD | Data-Driven Many-Body Potentials from Density Functional Theory and a Many-Body Approach to QM/MM Simulations |
| TIME | ACTIVITY | MODERATORS | ||
| 2:00 | Breakout rooms for discussion & coffee | Marco Caricato, Andres Cisneros |
| TIME | ACTIVITY | |
| 2:45 | Closing remarks |
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The CyberTraining activities of the Q-MS Center are sponsored by the
NSF OAC award numbers 2321102/2321103/23211042321102
NSF OAC award numbers 2321102/2321103/23211042321102