Events Day 2
Friday, November 19, 2021 (EST)
CHARMM-GUI Nanomaterials Modeler for Modeling and Simulation of Nanomaterial Systems & Convergence Discussion
PDF of Talk
Recording of Talk
9:00-9:20 AM Yeolkyo Choi, Lehigh U
Automated Comparison of Bonded Force Fields and Reactive Interatomic Potentials in OpenKIM
PDF of Talk
Recording of Talk
9:20-9:40 AM Moon-Ki Choi, U Minnesota
Accurate Atomistic Simulations of Metals, Oxides and Hydroxides up to the Large Nanometer Scale & IFF Convergence Discussion
PDF of Talk
Recording of Talk
9:40-10:00 AM Krishan Kanhaiya, U Colorado
Leveraging Advanced Simulations and Machine Learning to Overcome Free Energy Barriers in Molecular Systems (Keynote)
Recording of Talk
10:00-10:30 AM Sapna Sarupria, U Minnesota
Discussion of achievements and community needs
10:30-10:45 AM
Break
10:45-11:00
Integrative Computational/Experimental Approaches to Study the Interaction of Peptides with Mineral Surfaces (Keynote)
PDF of Talk
Recording of Talk
11:00-11:30 AM Massimiliano “Max” Bonomi, Institute Pasteur (CNRS), Paris
Discussion of achievements and community needs
11:30-11:45AM
Force Field Development and Molecular Dynamics Studies of LiCoO2-Water Interfaces
PDF of Talk
Recording of Talk
11:45-12:00AM Dongyue Liang, U Chicago
Opportunities and Challenges in Simulating Biomolecules at Interfaces (Keynote)
Recording of Talk
12:00-12:30 PM Jim Pfaendtner, U Washington
Discussion of achievements and community needs
12:30-12:45 PM
Break
12:45-1:00PM
All: Summary of Workshop Inputs and Recommendations/Break-out Rooms
1:00-1:30PM
All: Report-out and Written Summary
01:30-02:00PM
Adjourn
02:00 PM
____________________________________________________________________________________________________________________________________________
CHARMM-GUI Nanomaterials Modeler for Modeling and Simulation of Nanomaterial Systems & Convergence Discussion
PDF of Talk
Recording of Talk
9:00-9:20 AM Yeolkyo Choi, Lehigh U
Automated Comparison of Bonded Force Fields and Reactive Interatomic Potentials in OpenKIM
PDF of Talk
Recording of Talk
9:20-9:40 AM Moon-Ki Choi, U Minnesota
Accurate Atomistic Simulations of Metals, Oxides and Hydroxides up to the Large Nanometer Scale & IFF Convergence Discussion
PDF of Talk
Recording of Talk
9:40-10:00 AM Krishan Kanhaiya, U Colorado
Leveraging Advanced Simulations and Machine Learning to Overcome Free Energy Barriers in Molecular Systems (Keynote)
Recording of Talk
10:00-10:30 AM Sapna Sarupria, U Minnesota
Discussion of achievements and community needs
10:30-10:45 AM
Break
10:45-11:00
Integrative Computational/Experimental Approaches to Study the Interaction of Peptides with Mineral Surfaces (Keynote)
PDF of Talk
Recording of Talk
11:00-11:30 AM Massimiliano “Max” Bonomi, Institute Pasteur (CNRS), Paris
Discussion of achievements and community needs
11:30-11:45AM
Force Field Development and Molecular Dynamics Studies of LiCoO2-Water Interfaces
PDF of Talk
Recording of Talk
11:45-12:00AM Dongyue Liang, U Chicago
Opportunities and Challenges in Simulating Biomolecules at Interfaces (Keynote)
Recording of Talk
12:00-12:30 PM Jim Pfaendtner, U Washington
Discussion of achievements and community needs
12:30-12:45 PM
Break
12:45-1:00PM
All: Summary of Workshop Inputs and Recommendations/Break-out Rooms
1:00-1:30PM
All: Report-out and Written Summary
01:30-02:00PM
Adjourn
02:00 PM
____________________________________________________________________________________________________________________________________________