Workshop

Focus

Implementation and algorithms for QM/MM simulations

Talks given by postdocs and graduate students

When

November 5, 2022
8:45 AM to 3:00 PM
(Eastern US time zone)

VIDEO RECORDINGS

Participating groups

Oliviero Andreussi (Boise State University)
Marco Caricato (University of Kansas)
Andrés Cisneros (UT Dallas)
William Glover (NYU, Shanghai)
John Herbert (Ohio State University)
Francesco Paesani (UC San Diego)
Michele Pavanello (Rutgers University-Newark)
Alexander Sokolov (Ohio State University)
Lyudmila Slipchenko (Purdue University)

Organizing committee

Jessica Martinez
Andres Cifuentes
Michele Pavanello
John Herbert

Program

Opening

TIME	ACTIVITY
9:00	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	MODERATOR
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	MODERATOR
2:00	Breakout rooms for discussion & coffee	Marco Caricato, Andres Cisneros

Closing

TIME	ACTIVITY
2:45	Closing remarks

Speakers

Dustin Broderick

Saswata Dasgupta

Saswata Dasgupta obtained his PhD from Ohio State University. His field of expertise includes DFT method development and many-body QM/MM methods.

Alexander Humeniuk

Alexander Humeniuk obtained his PhD at the University of Würzburg / Freie Universität Berlin. He developes electronic structure methods for ground and excited states. His field of expertise includes non-adiabatic and semiclassical molecular dynamics, simulation of ultrafast time-resolved spectroscopy experiments, and prediction of photophysical properties of small molecules.

Jorge Nochebuena

Jorge Nochebuena obtained his PhD from the Universidad Autonoma Metropolitana-Itztapalapa Mexico. He is currently developing QM/MM methods that use polarizable force fields.

Amiel Paz

Amiel Paz is a graduate student of New York University in Shanghai. His expertise is in electronic structure methods for scalable and stable non-adiabatic ab initio excited-state molecular dynamics for photochemistry in the condensed phase.

Xuecheng Shao

Xuecheng Shao obtained his PhD from Jilin University in China. He is an active developer of multi-scale modeling software in Python such as DFTpy, eDFTpy, and QEpy. His field of expertise includes Orbital-free DFT, density embedding / subsystem DFT and now also QM/MM.

Andres Urbina

Andres Urbina obtained his PhD from Purdue University. He is working on protein-ligand interactions. Specifically, exploring GPCR-ligand interactions using the effective fragment potential (EFP) method.