2024 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Poster Session: Computational Molecular Science and Engineering Forum

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

Michael Howard, University of Texas At Austin
Janani Sampath, University of Florida

Presentations

(169ag) Enhanced Shockwave Synthesis through Accurate Silicon Modeling Using Chimes
Thomas Sundberg, Safa Alzaim, Rebecca Lindsey
(169br) Effect of Maturity on the NMR Relaxation of Kerogen Using MD Simulations
Yunke Liu, Arjun Valiya Parambathu, George J. Hirasaki, Walter Chapman, Philip Singer
(169cw) Integrating Machine Learning with Evolutionary Algorithms to Design and Discover High-Performing MOFs for Methane Adsorption Using Building Blocks and Crystal Information
Nicole Beauregard, Ranjan Srivastava
(169cv) Expanding Chemical Synthesis Planning to Explore Chemo-Enzymatic Pathways Using Minimal Transitions
Mohit Anand, Vikas Upadhyay, Costas D. Maranas
(169cu) Leveraging Grand Canonical Monte Carlo and Machine Learning for Classification of Solvent Affinity in Functionalized Polymer Membrane Materials
Andres Ordorica, Co Quach, Zane Parkerson, G. Kane Jennings, Clare McCabe, Peter Cummings
(169ap) Atomic-Level Structural Model of Helical Tdp-43 Oligomers
Azamat Rizuan, Jayakrishna Shenoy, Priyesh Mohanty, Nicolas L. Fawzi, Jeetain Mittal
(169ao) Permutationally Invariant Network for Enhanced Sampling (PINES): A General Approach to Treating Identical Particles and Constructing Targeted CVs with Machine Learning
Nicholas Herringer, Siva Dasetty, Diya Gandhi, Junhee Lee, Andrew Ferguson
(169an) Force Field Development for Pyrrolidinium-Based Ionic Liquids for Ionic Conductivity Predictions
Ashutosh Kumar Verma, Amey Thorat, Jindal Shah
(169am) Evaluation of Effective Dielectric Constants: Implications for Modeling Protein-DNA Liquid-Liquid Phase Separation
Vithurshan Varenthirarajah, Utkarsh Kapoor
(169ai) A Synergy of Molecular Simulation, Mathematical Programming, and Machine Learning for the Phaseout of Harmful Refrigerants
Barnabas Agbodekhe, Edward Maginn
(169ah) Uncovering Residue-Level Driving Forces Underlying the Formation of Biomolecular Condensates
Shiv Rekhi, Jeetain Mittal
(169ct) Diversity-Driven, Bayesian Optimization of MOF Designs to Optimize Performance for Environmental Applications Involving NH3 Adsorption
Tsung Wei Liu, Quan Nguyen, Adji Bousso Dieng, Diego Gomez Gualdron
(169bc) Origin of the Stokes-Einstein Deviation in Liquid Al-Si
Ni Zhan, John Kitchin
(169bl) Maxwell-Stefan Diffusivities of Oil-CO2 Mixtures in Nanopores: Physics and Machine Learning Models
Hongwei Zhang, Xin Wang, Rui Qiao, Qinjun Kang, Bicheng Yan, Shuyu Sun
(169bk) Utilizing Surfactant-Specific Graph Convolutional Networks to Predict Surfactant Adsorption Efficiency
Seokgyun Ham, Xin Wang, Rui Qiao
(169cf) Molecular Dynamics Simulation Study of the Huntingtin Fibril’s Morphology, Stability, Kinetics, and Role of Water
Avijeet Kulshrestha, Azamat Rizuan, Jeetain Mittal
(169cb) Development of Chimes Machine Learned Interatomic Potentials for All Silica MFI Zeolites
Vallabh Vasudevan, Sayed Ahmad Almohri, Anakin Bahm, Rebecca Lindsey
(169cs) Advancing Molecular Screening: Integrating Operating Conditions into Transformer Models for Chemical Engineering
Aahil Khambhawala, Silabrata Pahari, Chi-Ho Lee, Joseph Kwon
(169di) Using Enhanced Sampling Methods to Elucidate the Mechanism of Noncanonical Redox Cofactor Dependent Engineered Enzymes
Parth Bandivadekar, Surl-Hee Ahn, Han Li, Yi Ping
(169af) Modeling H-D Exchange in Supported Catalytically Active Liquid Metal Solutions Using Reactive Molecular Dynamics
Gunnar Sly, Kathryn MacIntosh, Adri C.T van Duin, Robert Rioux, Michael Janik
(169ae) Molecular Dynamics Simulations of the Tear Film Lipid Layer to Elucidate the Causes of Dry Eye Syndrome
Mahbuba Khanom, Vance Jaeger
(169cq) Advancing Molecular Property Prediction and Chemical Reactivity Understanding through High-Throughput Quantum Chemistry and Graph Neural Networks
Haoyang Wu, Hao-Wei Pang, Jonathan Zheng, Jackson W. Burns, Xiaorui Dong, Shih-Cheng Li, Sayandeep Biswas, Kevin Spiekermann, Angiras Menon, William Green
(169ad) Customized Random Heteropolymer Design to Improve Protein Stability Using Molecular Dynamics Simulations
Yinhao Jia, Janani Sampath
(169ac) Active Learning of Density Functionals with Error Control
Runtong Pan, Xinyi Fang, Mengyang Gu, Jianzhong Wu
(169aw) Elucidating Gas Diffusion Dynamics at the MOF-Polymer Interface in Mixed-Matrix Membranes: A Computational Study
Moein Hajian Z.D., Hyunhee Lee, Zachary Smith, Joshua Howe
(169dl) The Molecular Simulation Design Framework (MoSDeF): Enabling High-Throughput Simulations via Active Learning Integration Workflows
Nicholas C. Craven, Kieran Nehil-Puleo, Chris Jones, Co D. Quach, Eric Jankowski, Clare McCabe, Peter Cummings
(169dj) Development of a Modifiable Atomistic Cellulose Nanocrystal Model
Arash Elahi, Santanu Chaudhuri
(169dk) Temperature-transferable Coarse-grained model for Studying Pluronic Triblock Copolymers
Arash Elahi, Xavier Bidault, Santanu Chaudhuri
(169a) Exploring Effective Design Strategies in Fine-Tuning the Electronic, Transport, and Photophysical Properties in Cofs
Yuanhui Pan, Francesco Paesani
(169ba) Physical Simulations of Genome Organization and the Histone Code
Soren Kyhl, Juan J. de Pablo
(169dc) Representation of Stochastic Polymeric Materials for Machine Learning Applications
Ludwig Schneider
(169bm) Protein Mediated Calcite Nucleation and Growth Characterized with Molecular Dynamics Simulations
Marlo Zorman, Harley Pyles, Fatima Davila, James J. De Yoreo, David Baker, Christopher J. Mundy
(169ch) The Hidden Chokepoints: Exploring Gas Diffusion in the Codh/ACS Enzyme Complex Using Molecular Simulations.
Suman Samantray, Bojana Ginovska-Pangovska, Simone Raugei
(169az) Examining Ion Dehydration Mechanisms at the High Pressures and Concentrations Required for Desalination
Nathanael Schwindt, Anthony Straub, Razi Epsztein, Michael Shirts
(169ay) Understanding Plasma-Driven Solution Electrochemistry
Subhajyoti Chaudhuri
(169ax) Using Deep Learning to Accelerate the Molecular Simulations and Predict the Kinetics of RNA Folding
Ayush Gupta, Heng Ma, Arvind Ramanathan, Gül Zerze
(169bj) Size Is an Important Factor in Partitioning of Cargo Molecules into Liquid Condensates and Interfaces
Arjun Singh, Fleurie Kelley, Benjamin S. Schuster, Gregory Dignon
(169av) Tackling Energy Conversion Challenges through Simulations in Synergy with Experiments
Ritesh Kumar, Reginaldo Gomes, Hannah Fejzic, Chibueze Amanchukwu
(169da) Predicting Ionic Conductivity of Ionic Liquid and Solvent Mixtures Using Machine Learning
Masrur Ahmed, Jindal Shah
(169cz) AI Based Exploration on Synthesizable Space for Autonomous Laboratory
Nayeon Kim, Hyuk Jun Yoo, Donghun Kim, Sang Soo Han
(709g) Discovery of New Surfactants Used in Firefighting Foams By Active Learning
Xin Wang, Hongwei Zhang, Seokgyun Ham, Rui Qiao
(169at) Parametrization of Monatomic Ion-Biomolecular Interactions in the Polarizable Drude Force Field: Application in Protein and Nucleic Acid Systems
Yiling Nan, Alexander D. MacKerell
(169cy) Unsupervised Computational Analysis of Major Histamine Complex II-Binding Epitope Sequences
Hannah Hargrove, X. Frank Zhang
(169as) Adsorbate Effects on the Mobility of Single Atom Catalysts: Using DFT to Map out Diffusion Potential Energy Surfaces
Shirin Asadialahsavand, Michael Janik, Konstantinos Alexopoulos
(169cx) Developing an Open-Source Tool for Generating Rich and Consistent Sigma Profiles
Fathya Salih, Dinis Abranches, Yamil Colón
(169cc) Development of Experimental Guidelines for Organic Field-Effect Transistors (OFETs) Using Machine Learning Based on Ofets Database
Myeongyeon Lee, Rahul Venkatesh, Jessica A. Bonsu, Carson Meredith, Martha Grover, Elsa Reichmanis
(169ar) Capturing Realistic Double Layer Cation Properties in Classical MD Using Aimd-Guided Potential Fitting
Derek Zhu, Vitaly Alexandrov, Michael Janik, Scott T. Milner
(169g) Evaluating Suitability of the Chimes Machine-Learned Interatomic Model for Zeolite Materials
Sayed Ahmad Almohri, Rebecca Lindsey
(169q) Investigating Phase Separation Behavior of Multi-Domain and Intrinsically Disordered Proteins with a Coarse-Grained Model.
Arjun Singh, Gregory Dignon
(169p) Ligand Lipophilicity and Architecture Influence Mechanisms and Thermodynamics of Nanoparticle Adsorption to Lipid Bilayers
Carlos Huang-Zhu, Reid Van Lehn