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QUANTUM MULTISCALE

Program

Opening

TIME    ACTIVITY
8:45    Opening remarks

Morning session

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

Discussion session 1

TIME    ACTIVITY    MODERATORS
11:00    Breakout rooms for discussion & lunch    Oliviero Andreussi, Alexander Sokolov

Afternoon session

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

Discussion session 2

TIME    ACTIVITY    MODERATORS
2:00    Breakout rooms for discussion & coffee    Marco Caricato, Andres Cisneros

Closing

TIME    ACTIVITY
2:45    Closing remarks
We are grateful to the following sponsors
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