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Publications
Proceedings
2024 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
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
Bilodeau, C.
Howard, M.
, University of Texas At Austin
Sampath, J.
, University of Florida
Monje-Galvan, V.
Presentations
(169x) Generalizability of Machine Learning Derived Interatomic Potentials of Peptides and Isomeric Structures
Biberic, L.
,
Joshi, N.
,
Pfaendtner, J.
(169ai) A Synergy of Molecular Simulation, Mathematical Programming, and Machine Learning for the Phaseout of Harmful Refrigerants
Agbodekhe, B.
,
Maginn, E.
(169bm) Protein Mediated Calcite Nucleation and Growth Characterized with Molecular Dynamics Simulations
Zorman, M.
,
Pyles, H.
,
Davila, F.
,
De Yoreo, J. J.
,
Baker, D.
,
Mundy, C. J.
(169c) Prediction of pKa in Different Solvents Via Deep Learning
Zheng, J.
,
Kaljurand, I.
,
Tshepelevitsh, S.
,
Leito, I.
,
Nevolianis, T.
,
Müller, S.
,
Green, W.
(169s) Dipole Moment Predictions Using Machine Learning Electron Density Models
Achar, S.
,
Bernasconi, L.
,
Johnson, K.
(169e) Integrating Off-Lattice Kinetic Monte Carlo with Molecular Dynamics for Modeling Polyvinyl Chloride Dehydrochlorination
Olowookere, F.
,
Turner, H.
(169bi) Hydration Free Energies of Linear Alkanes (C1-C20) and Surfactants in Different Water Models
Ramezani, Y.
,
Sharma, S.
(169da) Predicting Ionic Conductivity of Ionic Liquid and Solvent Mixtures Using Machine Learning
Ahmed, M.
,
Shah, J.
(169ae) Molecular Dynamics Simulations of the Tear Film Lipid Layer to Elucidate the Causes of Dry Eye Syndrome
Khanom, M.
,
Jaeger, V.
(169o) Multimodal Language and Graph Learning of Adsorption Energy Prediction
Ock, J.
,
Magar, R.
,
Antony, A.
,
Barati Farimani, A.
(169am) Evaluation of Effective Dielectric Constants: Implications for Modeling Protein-DNA Liquid-Liquid Phase Separation
Varenthirarajah, V.
,
Kapoor, U.
(169az) Examining Ion Dehydration Mechanisms at the High Pressures and Concentrations Required for Desalination
Schwindt, N.
,
Straub, A.
,
Epsztein, R.
,
Shirts, M.
(169i) Studying Depolymerization of Polyurethanes Using Reaction-Aware Deep-Learning Potentials
Ananthabhotla, L. Y.
,
Achar, S.
,
Johnson, K.
(169r) Molecular Dynamics Simulations of Lipid Bilayer Mixtures: Developing Liposomes with Optimal Mechanical Properties
Adepoju, S.
,
Hung, F.
(169y) Li Ion Diffusion in Solid Electrolyte Analyzed Using Deep Generative Models: Dependence of Accuracy of Diffusion Coefficients on MD Data Length.
Fukuya, T.
,
Nishio, T.
,
Nitta, H.
,
Ozawa, T.
,
Yasuoka, K.
(169bj) Size Is an Important Factor in Partitioning of Cargo Molecules into Liquid Condensates and Interfaces
Singh, A.
,
Kelley, F.
,
Schuster, B. S.
,
Dignon, G.
(169ba) Physical Simulations of Genome Organization and the Histone Code
Kyhl, S.
,
de Pablo, J. J.
(169bf) Modeling Ionic and Sequence Effects on the Swelling Behavior of Polyampholyte Brushes
Prusty, D.
,
Gallegos, A.
,
Wu, J.
(169an) Force Field Development for Pyrrolidinium-Based Ionic Liquids for Ionic Conductivity Predictions
Verma, A. K.
,
Thorat, A.
,
Shah, J.
(169bx) Direct Simulation of Supported Ag Nanoparticles Via Machine Learning Interatomic Potentials
Maxson, T.
,
Szilvasi, T.
(169ao) Permutationally Invariant Network for Enhanced Sampling (PINES): A General Approach to Treating Identical Particles and Constructing Targeted CVs with Machine Learning
Herringer, N.
,
Dasetty, S.
,
Gandhi, D.
,
Lee, J.
,
Ferguson, A.
(169av) Tackling Energy Conversion Challenges through Simulations in Synergy with Experiments
Kumar, R.
,
Gomes, R.
,
Fejzic, H.
,
Amanchukwu, C.
(169l) The Tradeoff between Chemical Accuracy and Computational Cost: An Assessment of Thermochemical Prediction with Density Functional Theory
Walters, R.
,
Gomes, J. S.
(169cc) Development of Experimental Guidelines for Organic Field-Effect Transistors (OFETs) Using Machine Learning Based on Ofets Database
Lee, M.
,
Venkatesh, R.
,
Bonsu, J. A.
,
Meredith, C.
,
Grover, M.
,
Reichmanis, E.
(169t) Transferable Water Potentials Using Equivariant Machine Learning Interatomic Potentials
Maxson, T.
,
Szilvasi, T.
(169g) Evaluating Suitability of the Chimes Machine-Learned Interatomic Model for Zeolite Materials
Almohri, S. A.
,
Lindsey, R.
(169de) Using Reinforcement Learning to Design Polymers with Specified Properties
Zhou, H. Sr.
,
Fang, Y.
,
Gao, H.
(169h) Computational and Experimental Studies of Hydrophoic, Nonaqueous, Nonvolatile, Low Viscous, and High CO2 Absorption Chemical Solvents
Shi, W.
,
Thompson, R.
,
Culp, J.
,
Tiwari, S.
,
Steckel, J.
,
Siefert, N.
,
Hopkinson, D.
(169cv) Expanding Chemical Synthesis Planning to Explore Chemo-Enzymatic Pathways Using Minimal Transitions
Anand, M.
,
Upadhyay, V.
,
Maranas, C. D.
(169bo) Protein Preparation: Is One Protonation State Enough?
Gera, P.
,
Abraham, N.
,
Ghattas, M.
,
Aravamuthan, V.
,
Williams, S.
,
Kurtzman, T.
,
Burch, J.
,
McKay, D.
(169cf) Molecular Dynamics Simulation Study of the Huntingtin Fibril’s Morphology, Stability, Kinetics, and Role of Water
Kulshrestha, A.
,
Rizuan, A.
,
Mittal, J.
(169a) Exploring Effective Design Strategies in Fine-Tuning the Electronic, Transport, and Photophysical Properties in Cofs
Pan, Y.
,
Paesani, F.
(169ct) Diversity-Driven, Bayesian Optimization of MOF Designs to Optimize Performance for Environmental Applications Involving NH3 Adsorption
Liu, T. W.
,
Nguyen, Q.
,
Bousso Dieng, A.
,
Gomez Gualdron, D.
(169k) Computational Modeling and Design of Self-Stratifying Colloidal Materials
Kundu, M.
(169df) Efficiently Screening Metal-Organic Frameworks Via Molecular Simulation with Multi-Armed Bandit Algorithms
Ke, Q.
,
Doppa, J.
,
Bobbitt, N. S.
,
Simon, C.
(169cx) Developing an Open-Source Tool for Generating Rich and Consistent Sigma Profiles
Salih, F.
,
Abranches, D.
,
Colón, Y.
(169dl) The Molecular Simulation Design Framework (MoSDeF): Enabling High-Throughput Simulations via Active Learning Integration Workflows
Craven, N. C.
,
Nehil-Puleo, K.
,
Jones, C.
,
Quach, C. D.
,
Jankowski, E.
,
McCabe, C.
,
Cummings, P.
(169bd) Exploring the Effects of Tributyltin Exposure on Adipocytes: An Integrated Transcriptomics and Metabolomics Study to Decode Molecular Response Linked to Metabolic Syndrome
Schultz, D.
,
Frydas, I.
,
Papaioannou, N.
,
Papageorgiou, T.
,
Gabriel, C.
,
Karakitsios, S.
,
Sarigiannis, D.
(169ad) Customized Random Heteropolymer Design to Improve Protein Stability Using Molecular Dynamics Simulations
Jia, Y.
,
Sampath, J.
(169ap) Atomic-Level Structural Model of Helical Tdp-43 Oligomers
Rizuan, A.
,
Shenoy, J.
,
Mohanty, P.
,
Fawzi, N. L.
,
Mittal, J.
(169cn) Accelerating Drug Discovery through the Automatic Population of a Pharmaceutical Ontology Using Knowledge Graphs
Taskiran, N. P.
,
Chakraborty, A.
,
Mann, V.
,
Venkatasubramanian, V.
(169p) Ligand Lipophilicity and Architecture Influence Mechanisms and Thermodynamics of Nanoparticle Adsorption to Lipid Bilayers
Huang-Zhu, C.
,
Van Lehn, R.
(169w) Modeling the Effect of Surface Tension and Neutral Lipid Mixtures on the Structure of Lipid Monolayer Interfaces
Campbell, O.
,
Monje-Galvan, V.
(169ch) The Hidden Chokepoints: Exploring Gas Diffusion in the Codh/ACS Enzyme Complex Using Molecular Simulations.
Samantray, S.
,
Ginovska-Pangovska, B.
,
Raugei, S.
(169co) A Based Take on Bayesian Optimization: Tuning Kernelized Bandits for Expensive Experiments with Mixed, Discrete Inputs
Griehl, C.
,
Sundmacher, K.
(169aw) Elucidating Gas Diffusion Dynamics at the MOF-Polymer Interface in Mixed-Matrix Membranes: A Computational Study
Hajian Z.D., M.
,
Lee, H.
,
Smith, Z.
,
Howe, J.
(169cq) Advancing Molecular Property Prediction and Chemical Reactivity Understanding through High-Throughput Quantum Chemistry and Graph Neural Networks
Wu, H.
,
Pang, H. W.
,
Zheng, J.
,
Burns, J. W.
,
Dong, X.
,
Li, S. C.
,
Biswas, S.
,
Spiekermann, K.
,
Menon, A.
,
Green, W.
(169bz) Accelerating Polymer Informatics Via Polymer Similarity
Shi, J.
,
Audus, D. J.
,
Olsen, B.
(169ay) Understanding Plasma-Driven Solution Electrochemistry
Chaudhuri, S.
(169cm) Matlab Data Processing and AI for Molecular Chemistry
Jooya, H.
,
Krishnamurthy, R.
,
Kugler, K.
,
Hacioglu, A.
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