.. _2022: Workshop ======== .. div:: sd-text-center **Virtual mini symposium on QM/MM** ----------------------------------- **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) .. div:: sd-text-center .. button-link:: https://www.youtube.com/playlist?list=PLDgw3fS4ncAFO7SaLUpqlU6DhQFGYsGVU :color: primary :outline: 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 ------- .. list-table:: :header-rows: 1 :widths: 8 10 * - **TIME** - **ACTIVITY** * - 9:00 - Opening Remarks Morning session --------------- .. list-table:: :header-rows: 1 :widths: 8 18 20 40 * - **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 -------------------- .. list-table:: :header-rows: 1 :widths: 8 18 20 * - **TIME** - **ACTIVITY** - **MODERATOR** * - 11:00 - Breakout rooms for discussion & lunch - Oliviero Andreussi, Alexander Sokolov Afternoon session ----------------- .. list-table:: :header-rows: 1 :widths: 8 18 20 40 * - **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 -------------------- .. list-table:: :header-rows: 1 :widths: 8 18 20 * - **TIME** - **ACTIVITY** - **MODERATOR** * - 2:00 - Breakout rooms for discussion & coffee - Marco Caricato, Andres Cisneros Closing ------- .. list-table:: :header-rows: 1 :widths: 8 10 * - **TIME** - **ACTIVITY** * - 2:45 - Closing remarks Speakers -------- ​Dustin Broderick ---------------- .. grid:: 1 :gutter: 1 :margin: 1 .. grid-item:: .. image:: /_static/dustin.jpg :alt: Dustin Broderick :width: 320px :align: left Saswata Dasgupta ---------------- .. grid:: 12 :gutter: 1 :margin: 2 .. grid-item:: :columns: 5 .. image:: /_static/saswata.png :alt: Saswata Dasgupta :width: 320px :align: left .. grid-item:: :columns: 7 :class: bio-text 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 ------------------ .. grid:: 12 :gutter: 1 :margin: 2 .. grid-item:: :columns: 5 .. image:: /_static/alexander.png :alt: ​Alexander Humeniuk :width: 320px :align: left .. grid-item:: :columns: 7 :class: bio-text 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 ---------------- .. grid:: 12 :gutter: 1 :margin: 2 .. grid-item:: :columns: 5 .. image:: /_static/jorge.jpg :alt: ​Jorge Nochebuena :width: 320px :align: left .. grid-item:: :columns: 7 :class: bio-text 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 --------- .. grid:: 12 :gutter: 1 :margin: 2 .. grid-item:: :columns: 5 .. image:: /_static/amiel.jpeg :alt: Amiel Paz :width: 320px :align: left .. grid-item:: :columns: 7 :class: bio-text 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 ------------- .. grid:: 12 :gutter: 1 :margin: 2 .. grid-item:: :columns: 5 .. image:: /_static/shao.jpg :alt: Xuecheng Shao :width: 320px :align: left .. grid-item:: :columns: 7 :class: bio-text 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 ------------- .. grid:: 12 :gutter: 1 :margin: 2 .. grid-item:: :columns: 5 .. image:: /_static/andres.jpg :alt: Andres Urbina :width: 320px :align: left .. grid-item:: :columns: 7 :class: bio-text 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.