Recent Advances in Molecular Simulation Methods | AIChE

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Recent Advances in Molecular Simulation Methods

Chair(s)

Zerze, G., Princeton University

Co-chair(s)

Howard, M., University of Texas At Austin

Contributions describing recent advances in the application of molecular simulation methods to any area of interest. Contributions are especially encouraged that feature either 1) development of new methods to serve unmet needs in computational molecular science and engineering or 2) demonstration of the use of existing methods on entirely new classes of systems or problems.

Presentations

8:00 AM
(525a) Machine Learning Guided Adaptive Sampling Methods for Learning Conformational Ensemble of Proteins
8:12 AM
(525b) Sampling the Conformational Space of Proteins Using Anisotropic Network Model Modes Driven Metadynamics
8:24 AM
(525c) Comparison of on-the-Fly Probability Enhanced Sampling and Parallel Tempering Combined with Metadynamics for Atomistic Simulations of RNA Tetraloop Folding
8:36 AM
(525d) Surrogate Modelling of Anisotropic Pair Potentials Using Smolyak Sparse Grids
8:48 AM
(525e) Efficient Simulation of Rare-Events Using Approximate Brownian Bridges
9:00 AM
(525f) Calculating Entropy Production with Nonequilibrium Molecular Dynamics
9:12 AM
(525g) Non-Equilibrium Simulations As a Tool to Obtain Equilibrium Properties of Biomolecular Systems
9:24 AM
(525h) Modeling Thermosetting Polymers with Hierarchical Nanostructure
9:36 AM
(525i) Hybrid MD/MC Simulations of Adsorption on Flexible Nanoporous Materials
9:48 AM
(525j) Prediction of Metal-Organic Framework Adsorption Isotherms Using Ab Initio Derived Neural Network Potentials
10:00 AM
(525k) Exploiting Machine Learned Interatomic Model Architecture for Enhanced Transferability, Efficiency, and Robustness
10:12 AM
(525l) Force Field Development for Molecular Simulations with Structure Optimized Potential Refinement

Topics 

Computational Molecular Engineering
Materials
Fundamentals (Chemical Engineering Theory)

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AIChE Pro Members $150.00
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AIChE Graduate Student Members Free
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AIChE Explorer Members $225.00
Non-Members $225.00

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