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

(197b) Using Density Functional Theory Calculations to Identify Efficient Catalysts for Dehydrogenation of LOHC
Sung Gu Kang, Jingwen Zhou
(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
(197bk) Thermophysical Properties of H2/Gas/Brine System Under Subsurface Storage Conditions: Molecular Simulations and Thermodynamic Modeling
Guillaume Galliero, Salaheddine Chabab, Halla Kerkache, Hai Hoang, Pierre Cezac
(197c) ms2: A Molecular Dynamics and Monte Carlo Simulation Engine
Hans Hasse, Simon Stephan, Jadran Vrabec
(197af) Data-Driven Simulation of Chromatin Structure and the Epigenetic Code
Soren Kyhl, Aria Coraor, Juan J. de Pablo
(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
(197bb) Physics-Informed Bayesian Optimization Framework for Material Discovery
Oluwaseun Romiluyi, Maitreyee Sharma Priyadarshini, Kumar Miskin, Gigi Wang, Paulette Clancy
(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
(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
(197r) Exploring the Free Energy Landscape of Insulin Multimer Using Metadynamics
Yinhao Jia, Janani Sampath
(197d) Tuning Lobed Colloid Design to Achieve Porous Morphologies
Brunno C. Rocha, Harish Vashisth
(197ah) Common Framework Mutations Impact Antibody Interfacial Dynamics and Flexibility
Jonathan Faris, Emily Rhodes, Brian Petersen, Kayla G. Sprenger, Emma C. Aldrich
(197br) Toward an End-to-End Computational Framework for Polymer Materials Design
Hanyu Gao, Yue Fang, Haifan Zhou
(197f) Decoding Polymer Behavior: The Power of Molecular Modeling
Feranmi Olowookere, C. Heath Turner, Jason Bara, Ali Alshaikh
(197bv) Molecular Insights from Simulations on MRI Contrast Agents in Different Chemical Environments
Thiago Jose Pinheiro Dos Santos, Dilip Asthagiri, Philip Singer, Walter Chapman
(197s) Learning Analytical Bond-Order Parameters for Extrapolatable Neural Network Interatomic Potential of Multicomponent Materials
Hoje Chun, Minjoon Hong, Byungchan Han
(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
(197t) Molecular Interactions, Architecture and Dynamics in Biomolecular Phase Separation
Gregory Dignon
(197g) Representation Learning Approach for Mapping Protein Surface Patches
Emily Baum, Daniel Garzon, Camille Bilodeau
(197ai) Effect of Molecular Structure on the HOMO-LUMO GAP Using Atomic Signatures As Molecular Descriptors
Donald Visco, Ahmed Mohamed, Karl Breimaier, David Bastidas
(197h) A Study on Supercomputing Utilization and Molecular Structure Exploration Algorithm for Accelerating Material Inverse Design
Min-Ho Suh
(197aj) Exploring the Factors behind Adsorbate-Adsorbate Interactions
Shyama Charan Mandal, Frank Abild-Pedersen
(197ak) Towards the Development of Explainable Graph Neural Network Model for Predicting Viral Antibody-Antigen Binding Interfaces
Srirupa Chakraborty, Emma Stevens, Subhashis Hazarika
(197u) First-Principles Study on the Enhancement of Li-Ion Diffusion By Tunning the Anion Rotation in Various Solid-State Electrolyte
SuSeong Hyun, Byungchan Han
(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
(197bm) Computational Investigation of Interfacial Transport in Bijels
Marco Tulio Portella, Dimitrios Papavassiliou, Xuan Duy Thao Nguyen
(197al) Advancing Alchemical Free Energy Methods: Enhanced Flexibility, Parallelizability and Configurational Sampling
Wei-Tse Hsu, Valerio Piomponi, Pascal Merz, Giovanni Bussi, Michael Shirts
(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
(197bh) Study of Adsorption Behavior of Surfactant Micelles on Surfactant Covered Iron Surfaces Via Molecular Simulation
Abolfazl Faeli Qadikolae
(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
(197bs) Prediction of Isomorphs By Using Configurational Temperature
Kelly Badilla, Andreas Bommarius, Marcus T Cicerone, Lorenzo Costigliola, Thomas B. Schrøder, Jeppe Dyre
(197i) Atomic Layer Deposition Simulation Using Stochastic Parallel Particle Kinetic Simulator
Woojin Kang, Chaeeun Lee, Jonggeol Na, Won Bo Lee
(197w) Molecular Dynamics Simulations and Graph-Theoretic Analyses of Nanostructure Formation in Ionic Liquids
Lisa Je, Reid Van Lehn, Victor M. Zavala
(197bq) Computational Assessment of an Amine-Based Solvent Library for High-Salinity Brine Desalination
Gabriel Barbosa, C. Heath Turner
(197ao) Selective Agonist Design Targeting Cannabinoid Receptor 2
Soumajit Dutta, Diwakar Shukla
(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
(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
(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
(197bu) A Molecular Dynamics Study of Growth and Dissociation of Mixed Methane + Carbon Dioxide Gas Hydrates
Soumya Chatterjee, Bhavesh Moorjani, Jhumpa Adhikari
(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
(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
(197aq) Strategic Use of Molecular Simulations to Expand Predictive Capability of Machine Learning Models
Amey Thorat, Jindal Shah
(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
(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
(197ax) A Universal Approach for Combining Computer-Aided Retrosynthesis and Retrobiosynthesis Tools
Xuan Liu, Hongxiang Li, Huimin Zhao
(197a) Fusogenic Liposome Formation: A Coarse-Grained Molecular Dynamics Simulations
Tibo Duran, Peter Ung, Jane He, Marta Wells, Shinji Takeoka, Jing Li
(197k) Implementation of Genetic Algorithms to Optimize Metal-Organic Frameworks for CO2 Capture
Randall Snurr, Thang Pham
(197by) Development of a Modifiable Atomistic Cellulose Nanocrystal Model
Arash Elahi, Santanu Chaudhuri
(197z) Permeation of Glycoside Molecules through Lipid Bilayers
Jinhui Li, Viviana Monje-Galvan