2022 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Co-Chair

Presentations

03:30 PM

(360k) Optiboost: A Method for Choosing a Safe and Efficient Boost for the Bond-Boost Method in Accelerated Molecular Dynamics (AMD) Simulations with Hyperdynamics (HD)
Jianming Cui
(360an) Development and Validation of Non-Bonded Interaction Parameters between Coarse-Grained Amino Acid Models and Water
Soumil Joshi, Esmat Mohammadi, Sanket Deshmukh
(360l) Toward Accurate and Transferable Coarse-Grained Peptide Models Using Data-Driven Approaches
Luc Christians, Alexander J. Pak
(360ao) Elucidating the Bulk and Interfacial Structure of Ionic Liquids from the Dilute to Concentrated Regimes Using Molecular Dynamic Simulations
Lisa Je, Beichen Liu, Victor Zavala, Matthew Gebbie, Reid Van Lehn
(360m) Predicting Quantum-Accurate DNA Electron Densities and Forces with Equivariant Neural Networks
William P. Bricker, Joshua A. Rackers, Alex Lee
(360ap) Developing Deep Learning Models to Predict Sigma Profiles of Lignin-Derived Organic Molecules
Usman Abbas, Manh Tien Nguyen, Yuxuan Zhang, Jian Shi, Jin Chen, Qing Shao
(360n) Elucidating Ethylene Hydrogenation on Site Isolated Intermetallic Catalysts
Angela Nguyen, Griffin A. Canning, Michael Janik, Robert Rioux
(360o) Electron Density Prediction with Graph Neural Networks on Large Catalyst Datasets
Ethan Sunshine, Zachary Ulissi, Muhammed Shuaibi