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

(169x) Generalizability of Machine Learning Derived Interatomic Potentials of Peptides and Isomeric Structures
Lejla Biberic, Nisarg Joshi, Jim Pfaendtner
(169ai) A Synergy of Molecular Simulation, Mathematical Programming, and Machine Learning for the Phaseout of Harmful Refrigerants
Barnabas Agbodekhe, Edward Maginn
(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
(169c) Prediction of pKa in Different Solvents Via Deep Learning
Jonathan Zheng, Ivari Kaljurand, Sofja Tshepelevitsh, Ivo Leito, Thomas Nevolianis, Simon Müller, William Green
(169s) Dipole Moment Predictions Using Machine Learning Electron Density Models
Siddarth Achar, Leonardo Bernasconi, Karl Johnson
(169e) Integrating Off-Lattice Kinetic Monte Carlo with Molecular Dynamics for Modeling Polyvinyl Chloride Dehydrochlorination
Feranmi Olowookere, Heath Turner
(169bi) Hydration Free Energies of Linear Alkanes (C1-C20) and Surfactants in Different Water Models
Yalda Ramezani, Sumit Sharma
(169da) Predicting Ionic Conductivity of Ionic Liquid and Solvent Mixtures Using Machine Learning
Masrur Ahmed, Jindal Shah
(169ae) Molecular Dynamics Simulations of the Tear Film Lipid Layer to Elucidate the Causes of Dry Eye Syndrome
Mahbuba Khanom, Vance Jaeger
(169o) Multimodal Language and Graph Learning of Adsorption Energy Prediction
Janghoon Ock, Rishikesh Magar, Akshay Antony, Amir Barati Farimani
(169am) Evaluation of Effective Dielectric Constants: Implications for Modeling Protein-DNA Liquid-Liquid Phase Separation
Vithurshan Varenthirarajah, Utkarsh Kapoor
(169az) Examining Ion Dehydration Mechanisms at the High Pressures and Concentrations Required for Desalination
Nathanael Schwindt, Anthony Straub, Razi Epsztein, Michael Shirts
(169i) Studying Depolymerization of Polyurethanes Using Reaction-Aware Deep-Learning Potentials
Lakshmi Yasodhara Ananthabhotla, Siddarth Achar, Karl Johnson
(169r) Molecular Dynamics Simulations of Lipid Bilayer Mixtures: Developing Liposomes with Optimal Mechanical Properties
Stephen Adepoju, Francisco Hung
(169y) Li Ion Diffusion in Solid Electrolyte Analyzed Using Deep Generative Models: Dependence of Accuracy of Diffusion Coefficients on MD Data Length.
Teppei Fukuya, Takayuki Nishio, Hiroya Nitta, Taku Ozawa, Kenji Yasuoka
(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
(169ba) Physical Simulations of Genome Organization and the Histone Code
Soren Kyhl, Juan J. de Pablo
(169bf) Modeling Ionic and Sequence Effects on the Swelling Behavior of Polyampholyte Brushes
Debadutta Prusty, Alejandro Gallegos, Jianzhong Wu
(169an) Force Field Development for Pyrrolidinium-Based Ionic Liquids for Ionic Conductivity Predictions
Ashutosh Kumar Verma, Amey Thorat, Jindal Shah
(169bx) Direct Simulation of Supported Ag Nanoparticles Via Machine Learning Interatomic Potentials
Tristan Maxson, Tibor Szilvasi
(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
(169av) Tackling Energy Conversion Challenges through Simulations in Synergy with Experiments
Ritesh Kumar, Reginaldo Gomes, Hannah Fejzic, Chibueze Amanchukwu
(169l) The Tradeoff between Chemical Accuracy and Computational Cost: An Assessment of Thermochemical Prediction with Density Functional Theory
Rebecca Walters, Joseph S. Gomes
(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
(169t) Transferable Water Potentials Using Equivariant Machine Learning Interatomic Potentials
Tristan Maxson, Tibor Szilvasi
(169g) Evaluating Suitability of the Chimes Machine-Learned Interatomic Model for Zeolite Materials
Sayed Ahmad Almohri, Rebecca Lindsey
(169de) Using Reinforcement Learning to Design Polymers with Specified Properties
Haifan Zhou, Yue Fang, Hanyu Gao
(169h) Computational and Experimental Studies of Hydrophoic, Nonaqueous, Nonvolatile, Low Viscous, and High CO2 Absorption Chemical Solvents
Wei Shi, Robert Thompson, Jeffrey Culp, Surya Tiwari, Jan Steckel, Nicholas Siefert, David Hopkinson
(169cv) Expanding Chemical Synthesis Planning to Explore Chemo-Enzymatic Pathways Using Minimal Transitions
Mohit Anand, Vikas Upadhyay, Costas D. Maranas
(169bo) Protein Preparation: Is One Protonation State Enough?
Prerna Gera, Nate Abraham, Mossa Ghattas, Vibhas Aravamuthan, Sarah Williams, Tom Kurtzman, Jason Burch, Dan McKay
(169cf) Molecular Dynamics Simulation Study of the Huntingtin Fibril’s Morphology, Stability, Kinetics, and Role of Water
Avijeet Kulshrestha, Azamat Rizuan, Jeetain Mittal
(169a) Exploring Effective Design Strategies in Fine-Tuning the Electronic, Transport, and Photophysical Properties in Cofs
Yuanhui Pan, Francesco Paesani
(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
(169k) Computational Modeling and Design of Self-Stratifying Colloidal Materials
Mayukh Kundu
(169df) Efficiently Screening Metal-Organic Frameworks Via Molecular Simulation with Multi-Armed Bandit Algorithms
Qia Ke, Jana Doppa, N. Scott Bobbitt, Cory Simon
(169cx) Developing an Open-Source Tool for Generating Rich and Consistent Sigma Profiles
Fathya Salih, Dinis Abranches, Yamil Colón
(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
(169bd) Exploring the Effects of Tributyltin Exposure on Adipocytes: An Integrated Transcriptomics and Metabolomics Study to Decode Molecular Response Linked to Metabolic Syndrome
Dayna Schultz, Ilias Frydas, Nafsika Papaioannou, Thanasis Papageorgiou, Catherine Gabriel, Spyros Karakitsios, Denis Sarigiannis
(169ad) Customized Random Heteropolymer Design to Improve Protein Stability Using Molecular Dynamics Simulations
Yinhao Jia, Janani Sampath
(169ap) Atomic-Level Structural Model of Helical Tdp-43 Oligomers
Azamat Rizuan, Jayakrishna Shenoy, Priyesh Mohanty, Nicolas L. Fawzi, Jeetain Mittal
(169cn) Accelerating Drug Discovery through the Automatic Population of a Pharmaceutical Ontology Using Knowledge Graphs
Naz Pinar Taskiran, Arijit Chakraborty, Vipul Mann, Venkat Venkatasubramanian
(169p) Ligand Lipophilicity and Architecture Influence Mechanisms and Thermodynamics of Nanoparticle Adsorption to Lipid Bilayers
Carlos Huang-Zhu, Reid Van Lehn
(169w) Modeling the Effect of Surface Tension and Neutral Lipid Mixtures on the Structure of Lipid Monolayer Interfaces
Oluwatoyin Campbell, Viviana Monje-Galvan
(169ch) The Hidden Chokepoints: Exploring Gas Diffusion in the Codh/ACS Enzyme Complex Using Molecular Simulations.
Suman Samantray, Bojana Ginovska-Pangovska, Simone Raugei
(169co) A Based Take on Bayesian Optimization: Tuning Kernelized Bandits for Expensive Experiments with Mixed, Discrete Inputs
Christoph Griehl, Kai Sundmacher
(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
(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
(169bz) Accelerating Polymer Informatics Via Polymer Similarity
Jiale Shi, Debra J. Audus, Bradley Olsen
(169ay) Understanding Plasma-Driven Solution Electrochemistry
Subhajyoti Chaudhuri
(169cm) Matlab Data Processing and AI for Molecular Chemistry
Hossein Jooya, Ramnarayan Krishnamurthy, Kathi Kugler, Aycan Hacioglu