2023 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods

Chair

Gul Zerze, Princeton University

Co-Chair

Michael Howard, University of Texas At Austin

Presentations

08:00 AM

(525a) Machine Learning Guided Adaptive Sampling Methods for Learning Conformational Ensemble of Proteins
Diwakar Shukla

08:12 AM

(525b) Sampling the Conformational Space of Proteins Using Anisotropic Network Model Modes Driven Metadynamics
Betul Uralcan

08:24 AM

(525c) Comparison of on-the-Fly Probability Enhanced Sampling and Parallel Tempering Combined with Metadynamics for Atomistic Simulations of RNA Tetraloop Folding
Kosar Rahimi, Pablo M. Piaggi, Gul Zerze

08:36 AM

(525d) Surrogate Modelling of Anisotropic Pair Potentials Using Smolyak Sparse Grids
Mohammadreza Fakhraei, Michael Howard, Christopher Kieslich

08:48 AM

(525e) Efficient Simulation of Rare-Events Using Approximate Brownian Bridges
George Curtis, Vivek Narsimhan, Doraiswami Ramkrishna

09:00 AM

(525f) Calculating Entropy Production with Nonequilibrium Molecular Dynamics
Alex Albaugh, Todd Gingrich, Geyao Gu, Rueih-Sheng Fu

09:12 AM

(525g) Non-Equilibrium Simulations As a Tool to Obtain Equilibrium Properties of Biomolecular Systems
Lev Levintov, Harish Vashisth

09:24 AM

(525h) Modeling Thermosetting Polymers with Hierarchical Nanostructure
Jacob Gissinger

09:36 AM

(525i) Hybrid MD/MC Simulations of Adsorption on Flexible Nanoporous Materials
Shivam Parashar, Alexander Neimark

09:48 AM

(525j) Prediction of Metal-Organic Framework Adsorption Isotherms Using Ab Initio Derived Neural Network Potentials
Yusuf Shaidu, Pedro Guimaraes Martins, Eric Taw, Alex Smith, Jeffrey B. Neaton

10:00 AM

(525k) Exploiting Machine Learned Interatomic Model Architecture for Enhanced Transferability, Efficiency, and Robustness
Rebecca Lindsey

10:12 AM

(525l) Force Field Development for Molecular Simulations with Structure Optimized Potential Refinement
Brennon L. Shanks, Michael P. Hoepfner