2024 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods II

Chair

Zerze, G., University of Houston

Co-Chairs

Qi, X., Dartmouth University
Howard, M., University of Texas At Austin

Presentations

12:30 PM

(310a) Denoising Diffusion Models Meet Statistical Mechanics for Protein Protein Docking
Sarma, S., Chu, L. S., Chen, J., Gray, J. J.

12:42 PM

(310b) Development of Ab-Initio-Based Machine Learning Models to Study Chemical Reactions in Molten Alkali Carbonates and Hydroxides
Kussainova, D., Panagiotopoulos, A.

12:54 PM

(310c) Scaling Molecular Modeling to Millions of Reactions with Neural Network Potentials
Anstine, D., Isayev, O.

01:06 PM

(310d) Two-Point Correlation Function Based Statistical Approach for Tracking Morphological Changes in Nanoparticle Systems
Koli, P., Bandyopadhyaya, R., Chatterjee, A.

01:18 PM

(310e) Efficient Generation of Barrier Crossing Trajectories Using Approximate Brownian Bridges
Narsimhan, V., Curtis, G., Ramkrishna, D.

01:42 PM

(310g) Monte Carlo Simulations of Water Pollutant Adsorption at Parts-per-Billion Concentration: A Study on 1,4-Dioxane
Sharlin, S., Lozano, R., Josephson, T. R.

01:54 PM

(310h) Deciphering the Molecular Modes Underlying NMR Relaxation Response in Fluids
Pinheiro Dos Santos, T. J., Orcan-Ekmekci, B., Asthagiri, D., Singer, P., Chapman, W.

02:06 PM

(310i) Sequence-Encoded Spatial and Temporal Dependence of Viscoelasticity of Protein Condensates Using Computational Microrheology
Sundaravadivelu Devarajan, D., Mittal, J.

02:18 PM

(310j) An Information-Theoretic Approach for Probing Macromolecular Phase Separation Via Data Compression
Guo, A., Dignon, G.

02:30 PM

(310k) Navigating the Unknown: Efficiently Locating the Transition State of the Diels-Alder Reaction through Adaptively Sampled Point Clouds
Georgiou, A., Munoz, B., Roy, P., Bukowski, B. C., Kevrekidis, I. G.

02:42 PM

(310l) Transfer Learning of Symmetry-Adapted Learned Collective Variables from Classical to Ab Initio Simulations: Enhanced Sampling of Spin Defect Dynamics in Silicon Carbide
Dutta, S., Zhang, C., Perez Lemus, G., de Pablo, J. J., Galli, G., Ferguson, A.