2023 AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Chair

Andrew Ferguson, University of Chicago

Co-Chairs

Janani Sampath, University of Florida
Viviana Monje-Galvan, The University of Chicago

Presentations

03:30 PM

(197bd) Expanding Chemical Synthesis Planning to Explore Chemo-Enzymatic Pathways Using Minimal Transitions
Vikas Upadhyay, Costas D. Maranas
(197bn) A Computational and Experimental Characterization of the Ligand Environment of a Ni-Oxo Catalyst Supported in the Metal?Organic Framework Nu-1000
Stephen Vicchio, Zhihengyu Chen, Karena Chapman, Rachel Getman
(197ae) Probing the Energy Landscape and Hierarchical Self-Assembly of Magnetic Handshake Panels
Andreia L. Fenley, Chrisy Xiyu Du, Ran Niu, Itai Cohen, Michael P. Brenner, Paul L. McEuen, Julia Dshemuchadse
(197bf) Transition State Searches on Neural Network Potential Energy Surfaces
Jonah Marks, Joseph S. Gomes
(197ad) Computational Screening and Designing of Solid Materials for CO2 Capture Technology
Yuhua Duan
(197ac) Reproducible Workflows for Parameterizing and Simulating Models of Complex Conjugated Copolymers for Organic Photovoltaics
Eric Jankowski, Madilyn Paul
(197ab) Modeling Electrode-Electrolyte Interfacial Effects during Specific Alkali Metal Cation Adsorption Using a DFT/FF-MD Approach
Andrew Wong, Bolton Tran, Scott T. Milner, Michael Janik
(197be) Machine Learning-Enabled Modification of Polyamide Reverse Osmosis Membrane
Arash Tayyebi, Ali Alshami
(197aa) Machine Learning Anisotropic Coarse-Grained Potentials
Marjan Albooyeh, Eric Jankowski
(197af) Data-Driven Simulation of Chromatin Structure and the Epigenetic Code
Soren Kyhl, Aria Coraor, Juan J. de Pablo
(197bc) Expanding Bigsmiles for Automated Simulations and Machine Learning Representation of Polymeric Systems
Ludwig Schneider, Juan de Pablo, Dylan Walsh, Bradley Olsen
(197z) Permeation of Glycoside Molecules through Lipid Bilayers
Jinhui Li, Viviana Monje-Galvan
(197y) Pysages: Enhanced Sampling for Ab Initio Dynamics and Machine Learning Potentials
Pablo Zubieta, Gustavo Perez Lemus, Yezhi Jin, Yinan Xu, Juan J. de Pablo
(197bx) Entropic Stabilization Plays a Key Role in the Non-Uniform Distribution of Oxygen Ions and Vacancy Defects in Gadolinium-Doped Ceria
Bharathi Bandi, Abhijit Chatterjee, Methary Jaipal
(197bu) A Molecular Dynamics Study of Growth and Dissociation of Mixed Methane + Carbon Dioxide Gas Hydrates
Soumya Chatterjee, Bhavesh Moorjani, Jhumpa Adhikari
(197x) How Do Self-Interaction Errors Associated with Stretched Bonds Affect Barrier Height Predictions?
Priyanka Bholanath Shukla, Tunna Baruah, Rajendra Zope, Koblar Jackson, Prakash Mishra, Karl Johnson
(197w) Molecular Dynamics Simulations and Graph-Theoretic Analyses of Nanostructure Formation in Ionic Liquids
Lisa Je, Reid Van Lehn, Victor M. Zavala
(197bs) Prediction of Isomorphs By Using Configurational Temperature
Kelly Badilla, Andreas Bommarius, Marcus T Cicerone, Lorenzo Costigliola, Thomas B. Schrøder, Jeppe Dyre
(197an) Adsorption of Adeno-Associated Virus Onto Ion-Exchange Chromatographic Media: A Coarse-Grained Molecular Dynamics Study
Tibo Duran, Shivangi Naik, Jake Kneski, Arani Chanda, Willow DiLuzio, Bodhisattwa Chaudhuri
(197bg) Automated Reaction Exploration of Solid Electrolyte Interphase
Brett Savoie, Hsuan-Hao Hsu
(197e) Deep Learning Architecture for Peptide Property Prediction
Daniel Garzon, Emily Baum, Kendall Sano, Camille Bilodeau
(197by) Development of a Modifiable Atomistic Cellulose Nanocrystal Model
Arash Elahi, Santanu Chaudhuri
(197a) Fusogenic Liposome Formation: A Coarse-Grained Molecular Dynamics Simulations
Tibo Duran, Peter Ung, Jane He, Marta Wells, Shinji Takeoka, Jing Li
(197aq) Strategic Use of Molecular Simulations to Expand Predictive Capability of Machine Learning Models
Amey Thorat, Jindal Shah
(197bw) Force Fields and Initial Conformations Optimization of Amorphous Polymers in Multi-Scale (atomistic and coarse-grained) Simulations.
Sahar Zenoozi, Peter J. Ludovice, Clifford Henderson
(197ap) First-Principles Study on the Role of Oxygen-Functional Groups in Heterogeneous Interface of MoS2/Reduced Graphene Oxide for Sodium Ion Battery Anode
Wonmyung Choi, Byungchan Han, Sungjun Hong
(197ao) Selective Agonist Design Targeting Cannabinoid Receptor 2
Soumajit Dutta, Diwakar Shukla
(197v) Novel Sustainable Materials Design with Thermodynamics-Informed Machine Learning
Dinis Abranches, Edward Maginn, Yamil Colón
(197am) Determination of the Lipidated Structure of ApoE through Various in silico Methods
Emma Lietzke, Kayla Sprenger, Kimberley Bruce
(197al) Advancing Alchemical Free Energy Methods: Enhanced Flexibility, Parallelizability and Configurational Sampling
Wei-Tse Hsu, Valerio Piomponi, Pascal Merz, Giovanni Bussi, Michael Shirts
(197ak) Towards the Development of Explainable Graph Neural Network Model for Predicting Viral Antibody-Antigen Binding Interfaces
Srirupa Chakraborty, Emma Stevens, Subhashis Hazarika
(197aj) Exploring the Factors behind Adsorbate-Adsorbate Interactions
Shyama Charan Mandal, Frank Abild-Pedersen
(197ai) Effect of Molecular Structure on the HOMO-LUMO GAP Using Atomic Signatures As Molecular Descriptors
Donald Visco, Ahmed Mohamed, Karl Breimaier, David Bastidas
(197bv) Molecular Insights from Simulations on MRI Contrast Agents in Different Chemical Environments
Thiago Jose Pinheiro Dos Santos, Dilip Asthagiri, Philip Singer, Walter Chapman
(197ah) Common Framework Mutations Impact Antibody Interfacial Dynamics and Flexibility
Jonathan Faris, Emily Rhodes, Brian Petersen, Kayla G. Sprenger, Emma C. Aldrich
(197ag) Computationally Exploring Structure-Property Relationships of Thermal Transport in Metal-Organic Frameworks Using High-Throughput Screening and Machine Learning
Meiirbek Islamov, Hasan Babaei, Christopher Wilmer
(197au) Multi-Fidelity Deep Learning for Data-Efficient Molecular Property Models from Experimental and Computational Data
Kevin P. Greenman, Rafael Gomez-Bombarelli, William Green, Temujin Orkhon
(197j) A High-Throughput Computational Framework for Investigating Protein-Polymer Bioconjugates with Molecular Dynamics Simulations
Ziyue Dong, Aidan Wegner, Michael F. Toney, Kayla G. Sprenger
(197bq) Computational Assessment of an Amine-Based Solvent Library for High-Salinity Brine Desalination
Gabriel Barbosa, C. Heath Turner
(197i) Atomic Layer Deposition Simulation Using Stochastic Parallel Particle Kinetic Simulator
Woojin Kang, Chaeeun Lee, Jonggeol Na, Won Bo Lee
(197bh) Study of Adsorption Behavior of Surfactant Micelles on Surfactant Covered Iron Surfaces Via Molecular Simulation
Abolfazl Faeli Qadikolae
(197bm) Computational Investigation of Interfacial Transport in Bijels
Marco Tulio Portella, Dimitrios Papavassiliou, Xuan Duy Thao Nguyen
(197av) Predicting Reaction Performance in Amide Bond Formation Using Machine Learning: The Role of High-Quality Data
Ye Seol Lee, Lingfeng Gui, Amparo Galindo, Claire S. Adjiman
(197h) A Study on Supercomputing Utilization and Molecular Structure Exploration Algorithm for Accelerating Material Inverse Design
Min-Ho Suh
(197g) Representation Learning Approach for Mapping Protein Surface Patches
Emily Baum, Daniel Garzon, Camille Bilodeau
(197aw) ML-SAFT: A Machine Learning Framework for PCP-SAFT Parameter Prediction
Alexei A. Lapkin, Kobi Felton, Lukas Raßpe-Lange, Jan Rittig, Kai Leonhard, Alexander Mitsos, Julian Meyer-Kirschner, Carsten Knoesche
(197f) Decoding Polymer Behavior: The Power of Molecular Modeling
Feranmi Olowookere, C. Heath Turner, Jason Bara, Ali Alshaikh
(197d) Tuning Lobed Colloid Design to Achieve Porous Morphologies
Brunno C. Rocha, Harish Vashisth
(197at) Assessing the Impact of Quantum Mechanical Descriptors on D-Mpnn Performance for Chemical Property Prediction
Angiras Menon, Shih-Cheng Li, Haoyang Wu, Kevin Spiekermann, William Green
(197bp) Computational and Experimental Studies of Selexol Solvent Physical Properties and Its Interactions with H2o, H2, and CO2
Robert Thompson, Jeffrey Culp, Wei Shi, Surya Tiwari, Nicholas Siefert, Janice A. Steckel, David Hopkinson