Events Day 1
Thursday, November 18, 2021 (EST)
Welcome and Introduction to Cyberloop Capabilities (Integration of IFF, CHARMM-GUI, OpenKIM) & Discussion
PDF of the Integrated Talks
Recording of Heinz (Workshop Opening and Introduction to IFF)
Recording of Im (What can CHARMM-GUI do for you?)
Recording of Tadmor (Introduction to OpenKIM)
09:00-09:45 AM Hendrik Heinz, University of Colorado (PI) Wonpil Im, Lehigh University Ellad Tadmor, University of Minnesota
Multiscale, Multiphysics Simulation Meets AI-Based Science for Advanced Materials Design (Keynote)
PDF of Talk
Recording of Talk
10:00-10:30 AM Peter Coveney, University College London
Discussion of achievements and community needs
10:30-10:45 AM
Break
10:45-11:00 AM
Understanding the Self-Assembly of Skin Lipids from Molecular Dynamics Simulations: A Multiscale Perspective (Keynote)
11:00-11:30 AM Clare McCabe, Vanderbilt U
Discussion of achievements and community needs
11:30-11:45
Identification of Bioprivileged Molecules: Expansion of a Computational Approach to Broader Molecular Space
Recording of Talk
11:45-12:00 PM Lauren “Ren” Lopez, Northwestern U
Direct Molecular Dynamics Using the Reactive Explicit Polarization (ReX-Pol) Method (Keynote)
12:00-12:30 PM Jiali Gao, U Minnesota and Shenzhen Bay Laboratory
Discussion of achievements and community needs
12:30-12:45 PM
Break
12:45-01:00 PM
Density Functional Theory and Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems (Keynote)
01:00-01:30 PM Donald G. Truhlar, U Minnesota
Discussion of achievements and community needs
1:30-1:45
Adjourn
1:45
____________________________________________________________________________________________________________________________________________
Welcome and Introduction to Cyberloop Capabilities (Integration of IFF, CHARMM-GUI, OpenKIM) & Discussion
PDF of the Integrated Talks
Recording of Heinz (Workshop Opening and Introduction to IFF)
Recording of Im (What can CHARMM-GUI do for you?)
Recording of Tadmor (Introduction to OpenKIM)
09:00-09:45 AM Hendrik Heinz, University of Colorado (PI) Wonpil Im, Lehigh University Ellad Tadmor, University of Minnesota
Multiscale, Multiphysics Simulation Meets AI-Based Science for Advanced Materials Design (Keynote)
PDF of Talk
Recording of Talk
10:00-10:30 AM Peter Coveney, University College London
Discussion of achievements and community needs
10:30-10:45 AM
Break
10:45-11:00 AM
Understanding the Self-Assembly of Skin Lipids from Molecular Dynamics Simulations: A Multiscale Perspective (Keynote)
11:00-11:30 AM Clare McCabe, Vanderbilt U
Discussion of achievements and community needs
11:30-11:45
Identification of Bioprivileged Molecules: Expansion of a Computational Approach to Broader Molecular Space
Recording of Talk
11:45-12:00 PM Lauren “Ren” Lopez, Northwestern U
Direct Molecular Dynamics Using the Reactive Explicit Polarization (ReX-Pol) Method (Keynote)
12:00-12:30 PM Jiali Gao, U Minnesota and Shenzhen Bay Laboratory
Discussion of achievements and community needs
12:30-12:45 PM
Break
12:45-01:00 PM
Density Functional Theory and Multiconfiguration Pair-Density Functional Theory for Strongly Correlated Systems (Keynote)
01:00-01:30 PM Donald G. Truhlar, U Minnesota
Discussion of achievements and community needs
1:30-1:45
Adjourn
1:45
____________________________________________________________________________________________________________________________________________