Poster Session: Computational Molecular Science and Engineering Forum | AIChE

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Poster Session: Computational Molecular Science and Engineering Forum

Chair(s)

Ferguson, A., University of Chicago

Co-chair(s)

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

Poster Session: Computational Molecular Science and Engineering Forum

Presentations

3:30 PM
(169as) Adsorbate Effects on the Mobility of Single Atom Catalysts: Using DFT to Map out Diffusion Potential Energy Surfaces
3:30 PM
(169ax) Using Deep Learning to Accelerate the Molecular Simulations and Predict the Kinetics of RNA Folding
3:30 PM
(169dk) Temperature-transferable Coarse-grained model for Studying Pluronic Triblock Copolymers
3:30 PM
(169d) Exploring the Role of Functional Groups and Nanoconfinement on the Structural and Dynamical Properties of Water and Ions inside Metal-Organic Frameworks
3:30 PM
(169f) Utilizing an Integrated Experimental and in silico Approach to Engineer Cross Reactive Antibodies Against VEGFA and PlGF2 in Pediatric Glioblastoma
3:30 PM
(169m) Using ML to Determine the Optimal Set of Operational Parameters of the RO System in a Regional Water Treatment Plant
3:30 PM
(169bx) Direct Simulation of Supported Ag Nanoparticles Via Machine Learning Interatomic Potentials
3:30 PM
(169w) Modeling the Effect of Surface Tension and Neutral Lipid Mixtures on the Structure of Lipid Monolayer Interfaces
3:30 PM
(169aa) A High-Throughput Screening Study to Design Ultra-High Performance Aramid Copolymers
3:30 PM
(169ae) Molecular Dynamics Simulations of the Tear Film Lipid Layer to Elucidate the Causes of Dry Eye Syndrome
3:30 PM
(169ag) Enhanced Shockwave Synthesis through Accurate Silicon Modeling Using Chimes
3:30 PM
(169cu) Leveraging Grand Canonical Monte Carlo and Machine Learning for Classification of Solvent Affinity in Functionalized Polymer Membrane Materials
3:30 PM
(169da) Predicting Ionic Conductivity of Ionic Liquid and Solvent Mixtures Using Machine Learning
3:30 PM
(169dc) Representation of Stochastic Polymeric Materials for Machine Learning Applications
3:30 PM
(169bs) Elucidating the Fluxionality and Dynamics of Zeolite-Confined Au Nanoclusters Using Machine Learning Potentials
3:30 PM
(169bp) Theoretical Approach to Elucidating the Dynamics Behavior of PFAS at the Water and Hydrophobic Deep Eutectic Solvents Interphase
3:30 PM
(169i) Studying Depolymerization of Polyurethanes Using Reaction-Aware Deep-Learning Potentials
3:30 PM
(169r) Molecular Dynamics Simulations of Lipid Bilayer Mixtures: Developing Liposomes with Optimal Mechanical Properties
3:30 PM
(169cl) Generative Artificial Intelligence for Property-Guided Design of Co-Polymers
3:30 PM
(169y) Li Ion Diffusion in Solid Electrolyte Analyzed Using Deep Generative Models: Dependence of Accuracy of Diffusion Coefficients on MD Data Length.
3:30 PM
(169ac) Active Learning of Density Functionals with Error Control
3:30 PM
(169cf) Molecular Dynamics Simulation Study of the Huntingtin Fibril’s Morphology, Stability, Kinetics, and Role of Water
3:30 PM
(169an) Force Field Development for Pyrrolidinium-Based Ionic Liquids for Ionic Conductivity Predictions
3:30 PM
(169ar) Capturing Realistic Double Layer Cation Properties in Classical MD Using Aimd-Guided Potential Fitting
3:30 PM
(169at) Parametrization of Monatomic Ion-Biomolecular Interactions in the Polarizable Drude Force Field: Application in Protein and Nucleic Acid Systems
3:30 PM
(169az) Examining Ion Dehydration Mechanisms at the High Pressures and Concentrations Required for Desalination
3:30 PM
(169dl) The Molecular Simulation Design Framework (MoSDeF): Enabling High-Throughput Simulations via Active Learning Integration Workflows
3:30 PM
(169bo) Protein Preparation: Is One Protonation State Enough?
3:30 PM
(169h) Computational and Experimental Studies of Hydrophoic, Nonaqueous, Nonvolatile, Low Viscous, and High CO2 Absorption Chemical Solvents
3:30 PM
(169o) Multimodal Language and Graph Learning of Adsorption Energy Prediction
3:30 PM
(169de) Using Reinforcement Learning to Design Polymers with Specified Properties
3:30 PM
(169cn) Accelerating Drug Discovery through the Automatic Population of a Pharmaceutical Ontology Using Knowledge Graphs
3:30 PM
(169bz) Accelerating Polymer Informatics Via Polymer Similarity
3:30 PM
(169di) Using Enhanced Sampling Methods to Elucidate the Mechanism of Noncanonical Redox Cofactor Dependent Engineered Enzymes
3:30 PM
(169ah) Uncovering Residue-Level Driving Forces Underlying the Formation of Biomolecular Condensates
3:30 PM
(169cw) Integrating Machine Learning with Evolutionary Algorithms to Design and Discover High-Performing MOFs for Methane Adsorption Using Building Blocks and Crystal Information
3:30 PM
(169cx) Developing an Open-Source Tool for Generating Rich and Consistent Sigma Profiles
3:30 PM
(169aw) Elucidating Gas Diffusion Dynamics at the MOF-Polymer Interface in Mixed-Matrix Membranes: A Computational Study
3:30 PM
(169a) Exploring Effective Design Strategies in Fine-Tuning the Electronic, Transport, and Photophysical Properties in Cofs
3:30 PM
(169c) Prediction of pKa in Different Solvents Via Deep Learning
3:30 PM
(169bu) Hydrophobic Deep Eutectic Solvents As Extraction Agents of Nitrophenolic Removel from Water
3:30 PM
(169l) The Tradeoff between Chemical Accuracy and Computational Cost: An Assessment of Thermochemical Prediction with Density Functional Theory
3:30 PM
(169bg) Can Classical Nucleation Theory Describe Heterogeneous Crystal Nucleation on Non-Uniform Surfaces?
3:30 PM
(169v) Density Functional Theory (DFT) Analysis of CO2 Adsorption and Dissociation on Reducible Oxides, and Integration into a Microkinetic Model for Dry Reforming of Methane (DRM)
3:30 PM
(169z) Exploration of PHA Synthase Mechanism through QM/MM Simulations
3:30 PM
(169cq) Advancing Molecular Property Prediction and Chemical Reactivity Understanding through High-Throughput Quantum Chemistry and Graph Neural Networks
3:30 PM
(169bl) Maxwell-Stefan Diffusivities of Oil-CO2 Mixtures in Nanopores: Physics and Machine Learning Models
3:30 PM
(169ap) Atomic-Level Structural Model of Helical Tdp-43 Oligomers
3:30 PM
(169cz) AI Based Exploration on Synthesizable Space for Autonomous Laboratory
3:30 PM
(169bm) Protein Mediated Calcite Nucleation and Growth Characterized with Molecular Dynamics Simulations

Pages

Topics 

Computational Molecular Engineering
Fundamentals (Chemical Engineering Theory)
Materials

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