BioExcel’s webinar series continue with a presentation by Caitlin C. Bannan Mobley Group, UC Irvine – Chemistry Department
Abstract
The Open Force Field Initiative (openforcefield.org) is developing a machinery to automatically parameterize molecular mechanics force fields. An important part of this process will be automating chemical perception — the way force field parameters are assigned to a molecule based on chemical environment. We created the SMIRKS Native Open Force Field (SMIRNOFF) format which allows for changes to easily be made in both the chemical perception and quantitative parameter space. In this presentation, I will share the motivation and success of the SMIRNOFF format, as well as my work on ChemPer, an open source tools for automatically creating SMIRKS patterns from molecular fragments.
Presenter
Caitlin C. Bannan, Mobley Group, UC Irvine – Chemistry Department
Caitlin C. Bannan received her B.S. in Chemistry from the University of Washington (UW) in 2012, where she worked for Prof. Munira Khalil on the synthesis of mixed-valence metal complexes. She is currently a Ph.D. Candidate in Prof. David Mobley’s group at the University of California Irvine. As MolSSI Software Fellow, Bannan is excited about producing quality, Open Source Software for force field parameterization.
Find Caitlin on Twitter at @Caitlin_Bannan
Open Force Field Initiative #OpenFF
Register for webinar
Title: Open Force Field Initiative: The SMIRNOFF format and learned chemical perception
Date: 10th October, 2018
Time: 15:00 BST / 16:00 CEST
Registration URL: https://attendee.gotowebinar.com/register/3603645355394987267
Webinar ID: 870-817-843
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