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Computational Chemistry (GRS)

Gordon Research Seminar

Emerging Directions in Computational Chemistry: From Quantum Chemistry and Molecular Simulation to Data Discovery

July 21 - 22, 2018

Chairs Michael R. Jones and Anna Tomberg

Mount Snow

89 Grand Summit Way

West Dover, VT, US

Venue and Travel Information

Venue

Office Manager: Lauren Hernick

Office Manager Email: MountSnow_SM@grc.org

Office Phone: 802-464-7069

Conference Description

The Gordon Research Seminar on Computational Chemistry is a unique forum for graduate students, post-docs, and other scientists with comparable levels of experience and education to present and exchange new data and cutting edge ideas. The environment of this meeting encourages the participants to freely discuss ongoing projects, develop new collaborations and inspire scientific creativity.

In this seminar, we will bring together researchers from different backgrounds and fields to broaden the horizons of their understanding of computational chemistry. Topics spanning from quantum chemistry and molecular simulations to data discovery and cheminformatics will be covered with the objective of enhancing prospects for innovative research, dialogue, and collaboration. Participants from all branches of computational chemistry and related disciplines are encouraged to apply and to submit an abstract for a poster and/or an oral presentation.

Related Meeting

This GRS will be held in conjunction with the "Computational Chemistry" Gordon Research Conference (GRC). Those interested in attending both meetings must submit an application for the GRC in addition to an application for the GRS. Refer to the associated GRC program page for more information.

Conference Program

Saturday
2:00 pm - 5:00 pm	Arrival and Check-in
3:30 pm - 3:45 pm	Introductory Comments by GRC Site Staff / Welcome from the GRS Chair
3:45 pm - 4:30 pm	Ab Initio and Data-Driven Modeling Discussion Leader: Muammar El Khatib Rodriguez (Brown University, USA)
3:45 pm - 4:00 pm	Yu-Hang Tang (Lawrence Berkeley National Laboratory, USA) "A Molecular Fingerprint Algorithm for Learning Force Fields from Ab Initio Calculations"
4:00 pm - 4:05 pm	Discussion
4:05 pm - 4:20 pm	Thierry Tsafack (U.S. Army Research, Development and Engineering Center, USA) "Computational Analysis of the Formation and Dissociation of Molybdenum Oxysulfide Rings: A Sulfurization Pathway for Molybdenum Trioxide in Two-Dimensional Molybdenum Disulfide Growth"
4:20 pm - 4:25 pm	Discussion
4:25 pm - 4:30 pm	General Discussion
4:30 pm - 6:00 pm	Poster Session
6:00 pm - 7:00 pm	Dinner
7:30 pm - 9:30 pm	Quantum Chemistry Discussion Leader: Angela Wilson (Michigan State University, USA)
7:30 pm - 7:45 pm	Inga Ulusoy (Michigan State University, USA) "Electron and Electron-Nuclear Dynamics: Towards Charge-Directed Chemistry"
7:45 pm - 7:50 pm	Discussion
7:50 pm - 8:05 pm	Jerome Gonthier (University of California, Berkeley, USA) "What Does It Take to Compute Accurate 2-Body and 3-Body Dispersion Energies?"
8:05 pm - 8:10 pm	Discussion
8:10 pm - 8:25 pm	Farnaz Shakib (University of California, San Diego, USA) "Investigating Proton-Coupled Electron Transfer Reactions via Quasi-Diabatic Dynamics Propagation"
8:25 pm - 8:30 pm	Discussion
8:30 pm - 8:45 pm	Sebastian Lee (California Institute of Technology, USA) "Analytical Nuclear Gradients for Projection-Based Wavefunction-in-DFT Embedding"
8:45 pm - 8:50 pm	Discussion
8:50 pm - 9:05 pm	Tamara Husch (ETH Zurich, Switzerland) "Achieving a Favorable Trade-off Between Accuracy and Computational Efficiency for Quantum Chemical Methods"
9:05 pm - 9:10 pm	Discussion
9:10 pm - 9:25 pm	Davide Presti (University of Minnesota, USA) "Exploring the Nature of Electronic Excitations in Organic Photoredox Catalysts with RASCI-PDFT"
9:25 pm - 9:30 pm	Discussion
Sunday
7:30 am - 8:30 am	Breakfast
9:00 am - 11:00 am	Modeling Dynamics and Reactivity / Mentorship Component: Career Challenges Discussion Leader: Pascal Merz (University of Colorado Boulder, USA)
9:00 am - 9:15 am	Efrem Braun (University of California, Berkeley, USA) "Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited"
9:15 am - 9:20 am	Discussion
9:20 am - 9:35 am	Joel Montalvo Acosta (University of Strasbourg, France) "A Linear Interaction Energy Model for Cavitand Host-Guest Binding Affinities"
9:35 am - 9:40 am	Discussion
9:40 am - 9:55 am	Joseph Persichetti (Pennsylvania State University, USA) "Towards the Modeling of an Ensemble of Reaction Pathways in QM/MM Simulations While Considering the Effects of Conformational Dynamics"
9:55 am - 10:00 am	Discussion
10:00 am - 10:15 am	Mihai Razvan Burai Patrascu (McGill University, Canada) "A Robust Method for Modeling the Sugar Puckering of Nucleosides"
10:15 am - 10:20 am	Discussion
10:20 am - 10:35 am	Abigail Dommer (University of California, San Diego, USA) "The Molecular Dynamics of Fatty Acid Monolayers at Marine Aerosol Surfaces "
10:35 am - 10:40 am	Discussion
10:40 am - 11:00 am	Panel Discussion Career Challenges: Taking the Next Step After Graduate School Angela Wilson (Michigan State University, USA) Michelle Lamb (AstraZeneca, USA)
11:00 am - 12:30 pm	Poster Session Coffee will be served in the poster area from 11:00 am - 11:30 am
12:30 pm - 1:30 pm	Lunch
1:30 pm - 2:30 pm	Methods and Applications in Medicinal Chemistry Discussion Leader: Matthew O'Meara (University of California, San Francisco, USA)
1:30 pm - 1:45 pm	Danielle Bergazin (University of California, Irvine, USA) "BLUES: Binding Mode of Ligands Using Enhanced Sampling"
1:45 pm - 1:50 pm	Discussion
1:50 pm - 2:05 pm	Matteo Aldeghi (Max Planck Institute for Biophysical Chemistry, Germany) "Predictions of Ligand Binding Affinity Changes upon Protein Mutation Using Non-Equilibrium Free Energy Calculations"
2:05 pm - 2:10 pm	Discussion
2:10 pm - 2:25 pm	Joshua Pottel (University of California, San Francisco, USA) "Should Excipients Be Promoted from 'Extra' to 'Co-Protagonist'?"
2:25 pm - 2:30 pm	Discussion
2:30 pm - 3:00 pm	Evaluation Period Fill in GRS Evaluation Forms
3:00 pm	Seminar Concludes