2024 AIChE Annual Meeting

Session: Recent Advances in Molecular Simulation Methods II

Chair

Gül Zerze, University of Houston

Co-Chairs

Xin Qi, Dartmouth University
Michael Howard, University of Texas At Austin

Presentations

12:30 PM

(310a) Denoising Diffusion Models Meet Statistical Mechanics for Protein Protein Docking
Sudeep Sarma, Lee-Shin Chu, Jacky Chen, Jeffrey J. Gray

12:42 PM

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

12:54 PM

(310c) Scaling Molecular Modeling to Millions of Reactions with Neural Network Potentials
Dylan Anstine, Olexandr Isayev

01:06 PM

(310d) Two-Point Correlation Function Based Statistical Approach for Tracking Morphological Changes in Nanoparticle Systems
Puneet Koli, Rajdip Bandyopadhyaya, Abhijit Chatterjee

01:18 PM

(310e) Efficient Generation of Barrier Crossing Trajectories Using Approximate Brownian Bridges
Vivek Narsimhan, George Curtis, Doraiswami Ramkrishna

01:42 PM

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

01:54 PM

(310h) Deciphering the Molecular Modes Underlying NMR Relaxation Response in Fluids
Thiago Jose Pinheiro Dos Santos, Betul Orcan-Ekmekci, Dilip Asthagiri, Philip Singer, Walter Chapman

02:06 PM

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

02:18 PM

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

02:30 PM

(310k) Navigating the Unknown: Efficiently Locating the Transition State of the Diels-Alder Reaction through Adaptively Sampled Point Clouds
Anastasia Georgiou, Bryan Munoz, Pranav Roy, Brandon C. Bukowski, Ioannis G. Kevrekidis

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
Soumajit Dutta, Cunzhi Zhang, Gustavo Perez Lemus, Juan J. de Pablo, Giulia Galli, Andrew Ferguson