2020 Virtual AIChE Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)

Chair

Sapna Sarupria, University of Minnesota, Twin Cities

Co-Chair

Presentations

08:00 AM

(346bk) Differential Gene Set Enrichment Analysis: A Statistical Approach to Quantify the Relative Enrichment of Two Gene Sets
James Joly, Nicholas Graham, William E. Lowry
(346bs) Structure/Dynamics of Electrolyte at Various Graphitic Electrode Interfaces
Sabiha Rustam, Jim Pfaendtner
(346q) Discovery of Self-Assembling ?-Conjugated Peptides By Active Learning-Directed Coarse-Grained Molecular Simulation
Kirill Shmilovich, Andrew Ferguson, Hythem Sidky, Rachael A. Mansbach, Sayak S. Panda, John D. Tovar, Olivia E. Dunne
(346al) Molecular Weight Transferable Electronic Structure Prediction for Coarse-Grained Polymers
Nicholas Jackson, Juan De Pablo
(346ag) Computational Modeling to Understand the Spatiotemporal Cholinergic Modulation of Hippocampal Synaptic Plasticity
Andrew Branen, Gautam Kumar
(346bm) Prediction of Solvation Free Energies Using PC-SAFT Classical Density Functional Theory
Joachim Gross, Johannes Eller
(346bq) Brownian Dynamics Simulations of Colloidal Sheets in Shear Flow
Kevin Silmore, Michael Strano, James Swan
(346az) Utilizing Parallel Biasing Methods to Understand Host-Guest Systems
Anne Leonhard, Jonathan Whitmer
(346y) Introduction of Alchemical Variables in Metadynamics to Enhance Configurational Sampling
Wei-Tse Hsu, Michael Shirts, Pascal Merz, Giovanni Bussi
(346ak) General-Purpose Coarse-Grained Toughened Thermoset Model for Aerospace Composites: Workflows, Parameterization, and Validation
Michael Henry, Stephen Thomas, Jared Bates, Brittan Farmer, Carla Reynolds, Alexis Lanier, Jeffrey Wiggins, Eric Jankowski
(346ay) How Can Machine Learning Accelerate the Sampling and Interpretation of Molecular Dynamics Simulations?
Jiangyan Feng, Balaji Selvam, Diwakar Shukla
(346be) CG Pyrosetta: A Coarse-Grained Configurational Search Tool for General Heteropolymers
Theodore Fobe, Michael Shirts
(346bg) Gmso: A Flexible, Python-Based Representation of Chemical Topologies for Molecular Simulation
Co D. Quach, Matthew W. Thompson, Umesh Timalsina, Justin Gilmer, Ray Matsumoto, Parashara Shamaprasad, Arjun Bansal, Chris Iacovella, Clare McCabe, Peter Cummings
(346bh) Exact Sampling of Stochastic Process from Brownian Bridge
Shiyan Wang, Doraiswami Ramkrishna, Vivek Narsimhan
(346bu) Understanding the Homogeneous Ice Nucleation Process for Different Ice Polymorphs
Solene Bechelli, Jerome Delhommelle, Karnesh Jain
(346bo) Prediction of Structure and Charge Transport in Itic-Derived Electron Acceptors for Plastic Solar Cells
Mia Klopfenstein, Martin Cecily, Nathanael Schwindt, Evan Miller, Matthew Jones, Eric Jankowski
(346w) Generating Potential Energy Landscapes for Membrane Proteins Using High-Throughput Simulations
Nandhini Rajagopal, Shikha Nangia
(346at) Combining Neural Network Adsorption Predictions with Free Energy Calculations: A New Framework for Computational MOF Discovery for Chemical Separations
Ryther Anderson, Diego Gomez Gualdron
(346aa) Transition Path Sampling Simulations of Base Flipping in RNA
Lev Levintov, Harish Vashisth
(346r) Discovery of Chemical Descriptors/Features in Predicting Protein-Ligand Binding Properties Using 3D Convolutional Neural Network
Chowdhury Ashraf, David Beck, Jim Pfaendtner
(346as) Simulation Workflows for Studying Adsorption and Transport at Patterned M1 Catalyst Surfaces
Chris Jones, Bryton H. Anderson, Jenny Fothergill, Eric Jankowski
(346af) Machine Learning the Fundamental Tradeoffs between Conductivity and Voltage Stability in Solid State Electrolytes
Karun K. Rao, Michael Nikolaou, Yan Yao, Lars Grabow
(346bt) Utilizing Molecular Dynamics Simulations to Predict the Modulation of Interfacial Hydrophobicity By Chemical and Physical Properties
Bradley C. Dallin, Reid Van Lehn
(346ap) All-Atom Molecular Dynamics Study for O2 Permeation in a Nafion Polyelectrolyte Membrane
Nicholas Tiwari, Sudheesh Kumar Ethirajan, Zachary Ulissi
(346br) Investigating the Correlated Dynamics of Aqueous Solutions through Van Hove Functions: Insights from Molecular Simulation
Ray Matsumoto, Matt Thompson, Peter Cummings, Van Quan Vuong, Weiwei Zhang, Stephan Irle, Adri van Duin, Paul R.C. Kent
(346ab) Mechanism of Inorganic Phosphate Release from Actin Subunits
Sriramvignesh Mani, Harshwardhan H. Katkar, Gregory A. Voth
(346s) Hierarchical Assembly of Peptoids into Complex Nanostructures
Sarah Alamdari, Jim Pfaendtner
(346ac) Machine Learning and Computational Simulation Aided Design of Antibacterial Oligothioetheramides
Paulette Clancy, Divya Sharma
(346bl) Understanding the Chemical Machine Learning Design Space Using a Property Graph Database
Adam Luxon, Quang Le, James K. Ferri, Tyler McQuade
(346bd) Development of a Novel Method for Upscaling Molecular Dynamics to Coarse-Grained Models
Josh McConnell, Qi Rao, Jiaoyan Li, Yidong Xia, James C. Sutherland
(346o) Microscopic and Machine Learning Modeling of Film Growth in Plasma Enhanced Atomic Layer Deposition
Yangyao Ding, Yichi Zhang, Panagiotis Christofides
(346c) Exploring Metal-Support Interactions in Catalysis with Statistical Learning
Chun-Yen Liu, Shijia Zhang, Daniel Martinez, Meng Li, Thomas Senftle
(346k) Leveraging Quantum-Chemical Screening Methods to Guide the Discovery of Promising Metal?Organic Frameworks
Andrew S. Rosen, M. Rasel Mian, Timur Islamoglu, Shaelyn Iyer, Haoyuan Chen, Omar K. Farha, Justin Notestein, Randall Snurr
(346g) Understanding the Role of Alkali Metals to Promote Pure Nickel and Bimetallic Nickel-Copper Catalysts for Dry Reforming of Methane
Murtaza Ali Khan, Sun Hee Yoon, Minhaj M. Ghouri, Nimir Elbashir
(346bp) Molecular Simulation Studies of Solvent-in-Salt Electrolytes for Energy Storage Applications
Ray Matsumoto, Matt Thompson, Ivan Popov, Robert Sacci, Nicolette Sanders, Naresh C. Osti, Takeshi Kobayashi, Eugene Mamontov, Marek Pruski, Alexei Sokolov, Peter Cummings
(346aq) Topological Data Analysis: Applications to Soft Matter and Molecular Simulations
Alexander Smith, Alex K. Chew, Reid Van Lehn, Nicholas L. Abbott, Victor M. Zavala
(346h) Nitrogen Electroreduction: Elementary Kinetic Analysis and Surface Functionalization for Improved Catalysis
Sharad Maheshwari, Yawei Li, Gholamreza Rostamikia, Michael Janik
(346bf) Combining Strategic Training Data Selection and Feature Engineering to Reach Accurate and Efficient Molecular Property Prediction
Bowen Li, Srinivas Rangarajan
(346ae) Utilization of Molecular Dynamics to Predict Glass Transition Temperatures of Imidazolium-Based Ionic Liquids and Their Mixtures
Marisa E. Gliege, Wendy J. Lin, Vincent Davis, Lenore L. Dai, Yifei Xu
(346au) Machine Learning Using the Guest/Host Energy Histogram to Predict the Adsorption of Chain Molecules
Zhao Li, Benjamin Bucior, Randall Snurr
(346ar) Evaluating the Adsorption Landscape for Polymers of Intrinsic Microporosity
Dylan Anstine, Dai Tang, David Sholl, Coray Colina
(346an) Multiscale Computational Study of Continuous Manufacturing of Polymeric Micelle Based Nanocarriers
Tibo Duran, Antonio Costa, Xiaoming Xu, Diane Burgess, Bodhisattwa Chaudhuri
(346i) Predicting an Optimal Oxide/Metal Interface Catalyst for Hydrodeoxygenation Chemistry of Biomass Derivatives
James Medlin, Eranda Nikolla, Shyam Deo, Michael Janik
(346m) Navigating Combinatorial Challenges in High-Throughput Transition Metal Complex Discovery
Naveen Arunachalam, Aditya Nandy, Chenru Duan, Michael Taylor, Daniel Harper, Heather Kulik
(346ao) Full-Atomistic Entangled Polymer Structure Generation Using Reverse-Mapping from Breads-Spring Models.
Hiroya Nitta, Taku Ozawa
(346bi) Data and Information Management for Pharma 4.0
Alex Ruggles
(346aw) GPU Optimized Monte Carlo Version 2.50
Younes Nejahi, Mohammad Soroush Barhaghi, Gregory Schwing, Loren Schwiebert, Jeffrey Potoff
(346l) Theoretical Studies on Ag-Based Homolytic Bond Dissociation Energies
Lei Wu, Shiya Tang, Shaodong Zhou
(346ad) Monomer-Based Kinetic Monte Carlo Simulation for Multifunctional Polymerization
Rebecca Harmon, Linda Broadbelt, Piet Iedema
(346bc) Parallel Prefetching in Canonical and Grand Canonical Ensemble Monte Carlo Simulations
Harold Hatch