2024 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Poster Session: Computational Molecular Science and Engineering Forum

Chair

Ferguson, A., University of Chicago

Co-Chairs

Howard, M., University of Texas At Austin
Sampath, J., University of Florida

Presentations

(169x) Generalizability of Machine Learning Derived Interatomic Potentials of Peptides and Isomeric Structures
(169ai) A Synergy of Molecular Simulation, Mathematical Programming, and Machine Learning for the Phaseout of Harmful Refrigerants
(169bm) Protein Mediated Calcite Nucleation and Growth Characterized with Molecular Dynamics Simulations
(169c) Prediction of pKa in Different Solvents Via Deep Learning
(169s) Dipole Moment Predictions Using Machine Learning Electron Density Models
(169e) Integrating Off-Lattice Kinetic Monte Carlo with Molecular Dynamics for Modeling Polyvinyl Chloride Dehydrochlorination
(169bi) Hydration Free Energies of Linear Alkanes (C1-C20) and Surfactants in Different Water Models
(169da) Predicting Ionic Conductivity of Ionic Liquid and Solvent Mixtures Using Machine Learning
(169ae) Molecular Dynamics Simulations of the Tear Film Lipid Layer to Elucidate the Causes of Dry Eye Syndrome
(169o) Multimodal Language and Graph Learning of Adsorption Energy Prediction
(169am) Evaluation of Effective Dielectric Constants: Implications for Modeling Protein-DNA Liquid-Liquid Phase Separation
(169az) Examining Ion Dehydration Mechanisms at the High Pressures and Concentrations Required for Desalination
(169i) Studying Depolymerization of Polyurethanes Using Reaction-Aware Deep-Learning Potentials
(169r) Molecular Dynamics Simulations of Lipid Bilayer Mixtures: Developing Liposomes with Optimal Mechanical Properties
(169y) Li Ion Diffusion in Solid Electrolyte Analyzed Using Deep Generative Models: Dependence of Accuracy of Diffusion Coefficients on MD Data Length.
(169bj) Size Is an Important Factor in Partitioning of Cargo Molecules into Liquid Condensates and Interfaces
(169ba) Physical Simulations of Genome Organization and the Histone Code
(169bf) Modeling Ionic and Sequence Effects on the Swelling Behavior of Polyampholyte Brushes
(169an) Force Field Development for Pyrrolidinium-Based Ionic Liquids for Ionic Conductivity Predictions
(169bx) Direct Simulation of Supported Ag Nanoparticles Via Machine Learning Interatomic Potentials
(169ao) Permutationally Invariant Network for Enhanced Sampling (PINES): A General Approach to Treating Identical Particles and Constructing Targeted CVs with Machine Learning
(169av) Tackling Energy Conversion Challenges through Simulations in Synergy with Experiments
(169l) The Tradeoff between Chemical Accuracy and Computational Cost: An Assessment of Thermochemical Prediction with Density Functional Theory
(169cc) Development of Experimental Guidelines for Organic Field-Effect Transistors (OFETs) Using Machine Learning Based on Ofets Database
(169t) Transferable Water Potentials Using Equivariant Machine Learning Interatomic Potentials
(169g) Evaluating Suitability of the Chimes Machine-Learned Interatomic Model for Zeolite Materials
(169de) Using Reinforcement Learning to Design Polymers with Specified Properties
(169h) Computational and Experimental Studies of Hydrophoic, Nonaqueous, Nonvolatile, Low Viscous, and High CO2 Absorption Chemical Solvents
(169cv) Expanding Chemical Synthesis Planning to Explore Chemo-Enzymatic Pathways Using Minimal Transitions
(169bo) Protein Preparation: Is One Protonation State Enough?
(169cf) Molecular Dynamics Simulation Study of the Huntingtin Fibril’s Morphology, Stability, Kinetics, and Role of Water
(169a) Exploring Effective Design Strategies in Fine-Tuning the Electronic, Transport, and Photophysical Properties in Cofs
(169ct) Diversity-Driven, Bayesian Optimization of MOF Designs to Optimize Performance for Environmental Applications Involving NH3 Adsorption
(169k) Computational Modeling and Design of Self-Stratifying Colloidal Materials
(169df) Efficiently Screening Metal-Organic Frameworks Via Molecular Simulation with Multi-Armed Bandit Algorithms
(169cx) Developing an Open-Source Tool for Generating Rich and Consistent Sigma Profiles
(169dl) The Molecular Simulation Design Framework (MoSDeF): Enabling High-Throughput Simulations via Active Learning Integration Workflows
(169bd) Exploring the Effects of Tributyltin Exposure on Adipocytes: An Integrated Transcriptomics and Metabolomics Study to Decode Molecular Response Linked to Metabolic Syndrome
(169ad) Customized Random Heteropolymer Design to Improve Protein Stability Using Molecular Dynamics Simulations
(169ap) Atomic-Level Structural Model of Helical Tdp-43 Oligomers
(169cn) Accelerating Drug Discovery through the Automatic Population of a Pharmaceutical Ontology Using Knowledge Graphs
(169p) Ligand Lipophilicity and Architecture Influence Mechanisms and Thermodynamics of Nanoparticle Adsorption to Lipid Bilayers
(169w) Modeling the Effect of Surface Tension and Neutral Lipid Mixtures on the Structure of Lipid Monolayer Interfaces
(169ch) The Hidden Chokepoints: Exploring Gas Diffusion in the Codh/ACS Enzyme Complex Using Molecular Simulations.
(169co) A Based Take on Bayesian Optimization: Tuning Kernelized Bandits for Expensive Experiments with Mixed, Discrete Inputs
(169aw) Elucidating Gas Diffusion Dynamics at the MOF-Polymer Interface in Mixed-Matrix Membranes: A Computational Study
(169cq) Advancing Molecular Property Prediction and Chemical Reactivity Understanding through High-Throughput Quantum Chemistry and Graph Neural Networks
(169bz) Accelerating Polymer Informatics Via Polymer Similarity
(169ay) Understanding Plasma-Driven Solution Electrochemistry
(169cm) Matlab Data Processing and AI for Molecular Chemistry