2023 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Ferguson, A., University of Chicago

Co-Chairs

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

Presentations

03:30 PM

(197b) Using Density Functional Theory Calculations to Identify Efficient Catalysts for Dehydrogenation of LOHC
Kang, S. G., Zhou, J.
(197bn) A Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal?Organic Framework Nu-1000
Vicchio, S., Chen, Z., Chapman, K., Getman, R.
(197bk) Thermophysical Properties of H2/Gas/Brine System Under Subsurface Storage Conditions: Molecular Simulations and Thermodynamic Modeling
Galliero, G., Chabab, S., Kerkache, H., Hoang, H., Cezac, P.
(197c) ms2: A Molecular Dynamics and Monte Carlo Simulation Engine
Hasse, H., Stephan, S., Vrabec, J.
(197af) Data-Driven Simulation of Chromatin Structure and the Epigenetic Code
Kyhl, S., Coraor, A., de Pablo, J. J.
(197bp) Computational and Experimental Studies of Selexol Solvent Physical Properties and Its Interactions with H2o, H2, and CO2
Thompson, R., Culp, J., Shi, W., Tiwari, S., Siefert, N., Steckel, J. A., Hopkinson, D.
(197bb) Physics-Informed Bayesian Optimization Framework for Material Discovery
Romiluyi, O., Sharma Priyadarshini, M., Miskin, K., Wang, G., Clancy, P.
(197ag) Computationally Exploring Structure-Property Relationships of Thermal Transport in Metal-Organic Frameworks Using High-Throughput Screening and Machine Learning
Islamov, M., Babaei, H., Wilmer, C.
(197at) Assessing the Impact of Quantum Mechanical Descriptors on D-Mpnn Performance for Chemical Property Prediction
Menon, A., Li, S. C., Wu, H., Spiekermann, K., Green, W.
(197r) Exploring the Free Energy Landscape of Insulin Multimer Using Metadynamics
Jia, Y., Sampath, J.
(197d) Tuning Lobed Colloid Design to Achieve Porous Morphologies
C. Rocha, B., Vashisth, H.
(197ah) Common Framework Mutations Impact Antibody Interfacial Dynamics and Flexibility
Faris, J., Rhodes, E., Petersen, B., Sprenger, K. G., Aldrich, E. C.
(197br) Toward an End-to-End Computational Framework for Polymer Materials Design
Gao, H., Fang, Y., Zhou, H.
(197f) Decoding Polymer Behavior: The Power of Molecular Modeling
Olowookere, F., Turner, C. H., Bara, J., Alshaikh, A.
(197bv) Molecular Insights from Simulations on MRI Contrast Agents in Different Chemical Environments
Pinheiro Dos Santos, T. J., Asthagiri, D., Singer, P., Chapman, W.
(197s) Learning Analytical Bond-Order Parameters for Extrapolatable Neural Network Interatomic Potential of Multicomponent Materials
Chun, H., Hong, M., Han, B.
(197au) Multi-Fidelity Deep Learning for Data-Efficient Molecular Property Models from Experimental and Computational Data
Greenman, K. P., Gomez-Bombarelli, R., Green, W., Orkhon, T.
(197t) Molecular Interactions, Architecture and Dynamics in Biomolecular Phase Separation
Dignon, G.
(197g) Representation Learning Approach for Mapping Protein Surface Patches
Baum, E., Garzon, D., Bilodeau, C.
(197ai) Effect of Molecular Structure on the HOMO-LUMO GAP Using Atomic Signatures As Molecular Descriptors
Visco, D. Jr., Mohamed, A., Breimaier, K., Bastidas, D.
(197h) A Study on Supercomputing Utilization and Molecular Structure Exploration Algorithm for Accelerating Material Inverse Design
Suh, M. H.
(197aj) Exploring the Factors behind Adsorbate-Adsorbate Interactions
Mandal, S. C., Abild-Pedersen, F.
(197ak) Towards the Development of Explainable Graph Neural Network Model for Predicting Viral Antibody-Antigen Binding Interfaces
Chakraborty, S., Stevens, E., Hazarika, S.
(197u) First-Principles Study on the Enhancement of Li-Ion Diffusion By Tunning the Anion Rotation in Various Solid-State Electrolyte
Hyun, S., Han, B.
(197av) Predicting Reaction Performance in Amide Bond Formation Using Machine Learning: The Role of High-Quality Data
Lee, Y. S., Gui, L., Galindo, A., Adjiman, C. S.
(197bm) Computational Investigation of Interfacial Transport in Bijels
Portella, M. T., Papavassiliou, D., Nguyen, X. D. T.
(197al) Advancing Alchemical Free Energy Methods: Enhanced Flexibility, Parallelizability and Configurational Sampling
Hsu, W. T., Piomponi, V., Merz, P., Bussi, G., Shirts, M.
(197v) Novel Sustainable Materials Design with Thermodynamics-Informed Machine Learning
Abranches, D., Maginn, E., Colón, Y.
(197am) Determination of the Lipidated Structure of ApoE through Various in silico Methods
Lietzke, E., Sprenger, K., Bruce, K.
(197bh) Study of Adsorption Behavior of Surfactant Micelles on Surfactant Covered Iron Surfaces Via Molecular Simulation
Faeli Qadikolae, A.
(197an) Adsorption of Adeno-Associated Virus Onto Ion-Exchange Chromatographic Media: A Coarse-Grained Molecular Dynamics Study
Duran, T., Naik, S., Kneski, J., Chanda, A., DiLuzio, W., Chaudhuri, B.
(197bs) Prediction of Isomorphs By Using Configurational Temperature
Badilla, K., Bommarius, A., Cicerone, M. T., Costigliola, L., Schrøder, T. B., Dyre, J.
(197i) Atomic Layer Deposition Simulation Using Stochastic Parallel Particle Kinetic Simulator
Kang, W., Lee, C., Na, J., Lee, W. B.
(197w) Molecular Dynamics Simulations and Graph-Theoretic Analyses of Nanostructure Formation in Ionic Liquids
Je, L., Van Lehn, R., Zavala, V. M.
(197bq) Computational Assessment of an Amine-Based Solvent Library for High-Salinity Brine Desalination
Barbosa, G., Turner, C. H.
(197ao) Selective Agonist Design Targeting Cannabinoid Receptor 2
Dutta, S., Shukla, D.
(197ap) First-Principles Study on the Role of Oxygen-Functional Groups in Heterogeneous Interface of MoS2/Reduced Graphene Oxide for Sodium Ion Battery Anode
Choi, W., Han, B., Hong, S.
(197x) How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
Shukla, P. B., Baruah, T., Zope, R., Jackson, K., Mishra, P., Johnson, K.
(197j) A High-Throughput Computational Framework for Investigating Protein-Polymer Bioconjugates with Molecular Dynamics Simulations
Dong, Z., Wegner, A., Toney, M. F., Sprenger, K. G.
(197bu) A Molecular Dynamics Study of Growth and Dissociation of Mixed Methane + Carbon Dioxide Gas Hydrates
Chatterjee, S., Moorjani, B., Adhikari, J.
(197bw) Force Fields and Initial Conformations Optimization of Amorphous Polymers in Multi-Scale (atomistic and coarse-grained) Simulations.
Zenoozi, S., Ludovice, P. J., Henderson, C.
(197aw) ML-SAFT: A Machine Learning Framework for PCP-SAFT Parameter Prediction
Lapkin, A. A., Felton, K., Raßpe-Lange, L., Rittig, J., Leonhard, K., Mitsos, A., Meyer-Kirschner, J., Knoesche, C.
(197aq) Strategic Use of Molecular Simulations to Expand Predictive Capability of Machine Learning Models
Thorat, A., Shah, J.
(197bx) Entropic Stabilization Plays a Key Role in the Non-Uniform Distribution of Oxygen Ions and Vacancy Defects in Gadolinium-Doped Ceria
Bandi, B., Chatterjee, A., Jaipal, M.
(197y) Pysages: Enhanced Sampling for Ab Initio Dynamics and Machine Learning Potentials
Zubieta, P., Perez Lemus, G., Jin, Y., Xu, Y., de Pablo, J. J.
(197ax) A Universal Approach for Combining Computer-Aided Retrosynthesis and Retrobiosynthesis Tools
Liu, X., Li, H., Zhao, H.
(197a) Fusogenic Liposome Formation: A Coarse-Grained Molecular Dynamics Simulations
Duran, T., Ung, P., He, J., Wells, M., Takeoka, S., Li, J.
(197k) Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
Snurr, R., Pham, T.
(197by) Development of a Modifiable Atomistic Cellulose Nanocrystal Model
Elahi, A., Chaudhuri, S.
(197z) Permeation of Glycoside Molecules through Lipid Bilayers
Li, J., Monje-Galvan, V.