Poster Session: Computational Molecular Science and Engineering Forum | AIChE

Other Sites & Tools

Technical Groups

Poster Session: Computational Molecular Science and Engineering Forum

Chair(s)

Ferguson, A., University of Chicago

Co-chair(s)

Sampath, J., University of Florida
Monje-Galvan, V., The University of Chicago

Poster Session: Computational Molecular Science and Engineering Forum

Presentations

3:30 PM
(197t) Molecular Interactions, Architecture and Dynamics in Biomolecular Phase Separation
3:30 PM
(197y) Pysages: Enhanced Sampling for Ab Initio Dynamics and Machine Learning Potentials
3:30 PM
(197ad) Computational Screening and Designing of Solid Materials for CO2 Capture Technology
3:30 PM
(197ai) Effect of Molecular Structure on the HOMO-LUMO GAP Using Atomic Signatures As Molecular Descriptors
3:30 PM
(197ap) First-Principles Study on the Role of Oxygen-Functional Groups in Heterogeneous Interface of MoS2/Reduced Graphene Oxide for Sodium Ion Battery Anode
3:30 PM
(197b) Using Density Functional Theory Calculations to Identify Efficient Catalysts for Dehydrogenation of LOHC
3:30 PM
(197g) Representation Learning Approach for Mapping Protein Surface Patches
3:30 PM
(197aw) ML-SAFT: A Machine Learning Framework for PCP-SAFT Parameter Prediction
3:30 PM
(197p) Modeling Elastic Properties of Polyacrylamide Hydrogel Depending on Effective Structures
3:30 PM
(197r) Exploring the Free Energy Landscape of Insulin Multimer Using Metadynamics
3:30 PM
(197x) How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
3:30 PM
(197be) Machine Learning-Enabled Modification of Polyamide Reverse Osmosis Membrane
3:30 PM
(197ag) Computationally Exploring Structure-Property Relationships of Thermal Transport in Metal-Organic Frameworks Using High-Throughput Screening and Machine Learning
3:30 PM
(197am) Determination of the Lipidated Structure of ApoE through Various in silico Methods
3:30 PM
(197ar) pH Adjustment Driven By Automation and Artificial Intelligence
3:30 PM
(197e) Deep Learning Architecture for Peptide Property Prediction
3:30 PM
(197i) Atomic Layer Deposition Simulation Using Stochastic Parallel Particle Kinetic Simulator
3:30 PM
(197m) Elucidating the Molecular Mechanisms By Which Amyloid-Beta Suppresses HSV-1 Infection in the Brain
3:30 PM
(197v) Novel Sustainable Materials Design with Thermodynamics-Informed Machine Learning
3:30 PM
(197bc) Expanding Bigsmiles for Automated Simulations and Machine Learning Representation of Polymeric Systems
3:30 PM
(197ae) Probing the Energy Landscape and Hierarchical Self-Assembly of Magnetic Handshake Panels
3:30 PM
(197ak) Towards the Development of Explainable Graph Neural Network Model for Predicting Viral Antibody-Antigen Binding Interfaces
3:30 PM
(197aq) Strategic Use of Molecular Simulations to Expand Predictive Capability of Machine Learning Models
3:30 PM
(197bp) Computational and Experimental Studies of Selexol Solvent Physical Properties and Its Interactions with H2o, H2, and CO2
3:30 PM
(197av) Predicting Reaction Performance in Amide Bond Formation Using Machine Learning: The Role of High-Quality Data
3:30 PM
(197k) Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
3:30 PM
(197q) Using Deep Learning Potentials and Graph Lattice Models to Engineer Optimal Proton Conducting Membranes for Fuel Cells
3:30 PM
(197s) Learning Analytical Bond-Order Parameters for Extrapolatable Neural Network Interatomic Potential of Multicomponent Materials
3:30 PM
(197bx) Entropic Stabilization Plays a Key Role in the Non-Uniform Distribution of Oxygen Ions and Vacancy Defects in Gadolinium-Doped Ceria
3:30 PM
(197ac) Reproducible Workflows for Parameterizing and Simulating Models of Complex Conjugated Copolymers for Organic Photovoltaics
3:30 PM
(197bv) Molecular Insights from Simulations on MRI Contrast Agents in Different Chemical Environments
3:30 PM
(197ao) Selective Agonist Design Targeting Cannabinoid Receptor 2
3:30 PM
(197bo) A Combined Experimental and Theoretical Study on Tuning Selectivity in Furfural Acetalization Reaction on Pd Nanostructures
3:30 PM
(197au) Multi-Fidelity Deep Learning for Data-Efficient Molecular Property Models from Experimental and Computational Data
3:30 PM
(197j) A High-Throughput Computational Framework for Investigating Protein-Polymer Bioconjugates with Molecular Dynamics Simulations
3:30 PM
(197o) Li Ion Diffusion in Solid Electrolyte Analyzed Using Deep Generative Models.
3:30 PM
(197bb) Physics-Informed Bayesian Optimization Framework for Material Discovery
3:30 PM
(197w) Molecular Dynamics Simulations and Graph-Theoretic Analyses of Nanostructure Formation in Ionic Liquids
3:30 PM
(197aa) Machine Learning Anisotropic Coarse-Grained Potentials
3:30 PM
(197af) Data-Driven Simulation of Chromatin Structure and the Epigenetic Code
3:30 PM
(197al) Advancing Alchemical Free Energy Methods: Enhanced Flexibility, Parallelizability and Configurational Sampling
3:30 PM
(197by) Development of a Modifiable Atomistic Cellulose Nanocrystal Model
3:30 PM
(197d) Tuning Lobed Colloid Design to Achieve Porous Morphologies
3:30 PM
(197bh) Study of Adsorption Behavior of Surfactant Micelles on Surfactant Covered Iron Surfaces Via Molecular Simulation
3:30 PM
(197az) Dataset and Models for Predicting Critical Properties of Fluids
3:30 PM
(197u) First-Principles Study on the Enhancement of Li-Ion Diffusion By Tunning the Anion Rotation in Various Solid-State Electrolyte
3:30 PM
(197z) Permeation of Glycoside Molecules through Lipid Bilayers
3:30 PM
(197bf) Transition State Searches on Neural Network Potential Energy Surfaces
3:30 PM
(197aj) Exploring the Factors behind Adsorbate-Adsorbate Interactions
3:30 PM
(197bw) Force Fields and Initial Conformations Optimization of Amorphous Polymers in Multi-Scale (atomistic and coarse-grained) Simulations.

Pages

Topics 

Computational Molecular Engineering
Materials
Fundamentals (Chemical Engineering Theory)

Checkout

Paper abstracts are public but to access Extended Abstracts, you must first purchase the conference proceedings.

Checkout

Do you already own this?

Pricing

Individuals

AIChE Pro Members $150.00
AIChE Emeritus Members $105.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

More Conference Links