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QUANTUM MULTISCALE
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
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