Workshop Details
Developments in QM/MM and Embedding Models for Photochemical and Electron Transfer Processes
07/09/2018 - 07/13/2018
Meeting Description:

Justification and Scope : Hybrid quantum mechanical / molecular mechanical (QM/MM) methods have been developed extensively over the last few decades starting with the seminal works by Warshel, Levitt and Karplus. These methods have mostly been applicable to biological systems in ground state, specifically for enzyme catalysis. However, environment effects can be quite considerable when dealing with excited state phenomena and photoprocesses. Photon assisted processes are common in biological systems such as light harvesting complexes, fluorescent proteins and photocatalytic centers, as well as in abundance of photovoltaic materials.

While the importance of understanding, predicting and eventually controlling the environment effects on excited state processes are unequivocal, computational modeling of these effects is challenging. One of the major difficulties is describing various non-covalent interactions in a balanced manner. It is further important to be able to not only predict, but give physical interpretations to the non-covalent interactions. Furthermore, the excited state methods as developed within the electronic structure community are not always conducive to interfacing with available MM force fields and therefore, need to be suitably modified. Thus, the main challenge is development of QM and MM methodology and software in accord with each other, to make QM and MM models compatible with each other while retaining the computational accuracy and speed. This meeting proposes to bring in discussions about recent developments in the field of hybrid QM/MM models for electronic excited states and will encompass the following topics:
-Polarizable comtinuum models
-Polarizable embedding
-Linear response approximation
-Effective Fragment potential
-Many body expansion
-Dynamical mean field theory
-Other embedding methods


If you are interested in attending a meeting, but have not received an invitation, please contact the workshop organizer about availability before registering. Most TSRC meetings are very small, typically only about 25 people.

Meeting Venue:

Telluride Intermediate School
725 W Colorado Ave, Telluride, CO 81435

Developments in QM/MM and Embedding Models for Photochemical and Electron Transfer Processes Registered Meeting Participants:
Participant Organization
Bravaya, Ksenia Boston University
Chipman, Daniel University of Notre Dame
Ghosh, Debashree Indian Association for the Cultivation of Science
Goodpaster, Jason University of Minnesota Twin Cities
Gordon, Mark Iowa State University
Gozem, Samer Georgia State University
Gunina, Anastasia Ames Laboratory
Herbert, John Ohio State University
Kosenkov, Dmytro Monmouth University
Li, Xiaosong University of Washington
Lipparini, Filippo University of Pisa
Sattasathuchana, Tosaporn Iowa State University
Shao, Yihan University of Oklahoma
Slipchenko, Lyudmila Purdue University
Slipchenko, Lyudmila [2nd Reservation] Purdue University
Visscher, Lucas Vrije Universiteit
Wesolowski, Tomasz University of Geneva
Wu, Xin-Ping University of Minnesota

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