2020 Virtual AIChE Annual Meeting

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

Chair

Sarupria, S., 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
Joly, J., Graham, N., Lowry, W. E.
(346bs) Structure/Dynamics of Electrolyte at Various Graphitic Electrode Interfaces
Rustam, S., Pfaendtner, J.
(346q) Discovery of Self-Assembling ?-Conjugated Peptides By Active Learning-Directed Coarse-Grained Molecular Simulation
Shmilovich, K., Ferguson, A., Sidky, H., Mansbach, R. A., Panda, S. S., Tovar, J. D., Dunne, O. E.
(346al) Molecular Weight Transferable Electronic Structure Prediction for Coarse-Grained Polymers
Jackson, N., De Pablo, J.
(346ag) Computational Modeling to Understand the Spatiotemporal Cholinergic Modulation of Hippocampal Synaptic Plasticity
Branen, A., Kumar, G.
(346bm) Prediction of Solvation Free Energies Using PC-SAFT Classical Density Functional Theory
Gross, J., Eller, J.
(346bq) Brownian Dynamics Simulations of Colloidal Sheets in Shear Flow
Silmore, K., Strano, M., Swan, J.
(346az) Utilizing Parallel Biasing Methods to Understand Host-Guest Systems
Leonhard, A., Whitmer, J.
(346y) Introduction of Alchemical Variables in Metadynamics to Enhance Configurational Sampling
Hsu, W. T., Shirts, M., Merz, P., Bussi, G.
(346ak) General-Purpose Coarse-Grained Toughened Thermoset Model for Aerospace Composites: Workflows, Parameterization, and Validation
Henry, M., Thomas, S., Bates, J., Farmer, B., Reynolds, C., Lanier, A., Wiggins, J., Jankowski, E.
(346ay) How Can Machine Learning Accelerate the Sampling and Interpretation of Molecular Dynamics Simulations?
Feng, J., Selvam, B., Shukla, D.
(346be) CG Pyrosetta: A Coarse-Grained Configurational Search Tool for General Heteropolymers
Fobe, T., Shirts, M.
(346bg) Gmso: A Flexible, Python-Based Representation of Chemical Topologies for Molecular Simulation
Quach, C. D., Thompson, M. W., Timalsina, U., Gilmer, J., Matsumoto, R., Shamaprasad, P., Bansal, A., Iacovella, C., McCabe, C., Cummings, P.
(346bh) Exact Sampling of Stochastic Process from Brownian Bridge
Wang, S., Ramkrishna, D., Narsimhan, V.
(346bu) Understanding the Homogeneous Ice Nucleation Process for Different Ice Polymorphs
Bechelli, S., Delhommelle, J., Jain, K.
(346bo) Prediction of Structure and Charge Transport in Itic-Derived Electron Acceptors for Plastic Solar Cells
Klopfenstein, M., Cecily, M., Schwindt, N., Miller, E., Jones, M., Jankowski, E.
(346w) Generating Potential Energy Landscapes for Membrane Proteins Using High-Throughput Simulations
Rajagopal, N., Nangia, S.
(346at) Combining Neural Network Adsorption Predictions with Free Energy Calculations: A New Framework for Computational MOF Discovery for Chemical Separations
Anderson, R., Gomez Gualdron, D.
(346aa) Transition Path Sampling Simulations of Base Flipping in RNA
Levintov, L., Vashisth, H.
(346r) Discovery of Chemical Descriptors/Features in Predicting Protein-Ligand Binding Properties Using 3D Convolutional Neural Network
Ashraf, C., Beck, D., Pfaendtner, J.
(346as) Simulation Workflows for Studying Adsorption and Transport at Patterned M1 Catalyst Surfaces
Jones, C., Anderson, B. H., Fothergill, J., Jankowski, E.
(346af) Machine Learning the Fundamental Tradeoffs between Conductivity and Voltage Stability in Solid State Electrolytes
Rao, K. K., Nikolaou, M., Yao, Y., Grabow, L.
(346bt) Utilizing Molecular Dynamics Simulations to Predict the Modulation of Interfacial Hydrophobicity By Chemical and Physical Properties
Dallin, B. C., Van Lehn, R.
(346ap) All-Atom Molecular Dynamics Study for O2 Permeation in a Nafion Polyelectrolyte Membrane
Tiwari, N., Ethirajan, S. K., Ulissi, Z.
(346br) Investigating the Correlated Dynamics of Aqueous Solutions through Van Hove Functions: Insights from Molecular Simulation
Matsumoto, R., Thompson, M., Cummings, P., Vuong, V. Q., Zhang, W., Irle, S., van Duin, A., Kent, P. R. C.
(346ab) Mechanism of Inorganic Phosphate Release from Actin Subunits
Mani, S., Katkar, H. H., Voth, G. A.
(346s) Hierarchical Assembly of Peptoids into Complex Nanostructures
Alamdari, S., Pfaendtner, J.
(346ac) Machine Learning and Computational Simulation Aided Design of Antibacterial Oligothioetheramides
Clancy, P., Sharma, D.
(346bl) Understanding the Chemical Machine Learning Design Space Using a Property Graph Database
Luxon, A., Le, Q., Ferri, J. K., McQuade, T.
(346bd) Development of a Novel Method for Upscaling Molecular Dynamics to Coarse-Grained Models
McConnell, J., Rao, Q., Li, J., Xia, Y., Sutherland, J. C.
(346o) Microscopic and Machine Learning Modeling of Film Growth in Plasma Enhanced Atomic Layer Deposition
Ding, Y., Zhang, Y., Christofides, P.
(346c) Exploring Metal-Support Interactions in Catalysis with Statistical Learning
Liu, C. Y., Zhang, S., Martinez, D., Li, M., Senftle, T.
(346k) Leveraging Quantum-Chemical Screening Methods to Guide the Discovery of Promising Metal?Organic Frameworks
Rosen, A. S., Mian, M. R., Islamoglu, T., Iyer, S., Chen, H., Farha, O. K., Notestein, J., Snurr, R.
(346g) Understanding the Role of Alkali Metals to Promote Pure Nickel and Bimetallic Nickel-Copper Catalysts for Dry Reforming of Methane
Khan, M. A., Yoon, S. H., Ghouri, M. M., Elbashir, N.
(346bp) Molecular Simulation Studies of Solvent-in-Salt Electrolytes for Energy Storage Applications
Matsumoto, R., Thompson, M., Popov, I., Sacci, R., Sanders, N., Osti, N. C., Kobayashi, T., Mamontov, E., Pruski, M., Sokolov, A., Cummings, P.
(346aq) Topological Data Analysis: Applications to Soft Matter and Molecular Simulations
Smith, A., Chew, A. K., Van Lehn, R., Abbott, N. L., Zavala, V. M.
(346h) Nitrogen Electroreduction: Elementary Kinetic Analysis and Surface Functionalization for Improved Catalysis
Maheshwari, S., Li, Y., Rostamikia, G., Janik, M.
(346bf) Combining Strategic Training Data Selection and Feature Engineering to Reach Accurate and Efficient Molecular Property Prediction
Li, B., Rangarajan, S.
(346ae) Utilization of Molecular Dynamics to Predict Glass Transition Temperatures of Imidazolium-Based Ionic Liquids and Their Mixtures
Gliege, M. E., Lin, W. J., Davis, V., Dai, L. L., Xu, Y.
(346au) Machine Learning Using the Guest/Host Energy Histogram to Predict the Adsorption of Chain Molecules
Li, Z., Bucior, B., Snurr, R.
(346ar) Evaluating the Adsorption Landscape for Polymers of Intrinsic Microporosity
Anstine, D., Tang, D., Sholl, D., Colina, C.
(346an) Multiscale Computational Study of Continuous Manufacturing of Polymeric Micelle Based Nanocarriers
Duran, T., Costa, A., Xu, X., Burgess, D., Chaudhuri, B.
(346i) Predicting an Optimal Oxide/Metal Interface Catalyst for Hydrodeoxygenation Chemistry of Biomass Derivatives
Medlin, J., Nikolla, E., Deo, S., Janik, M.
(346m) Navigating Combinatorial Challenges in High-Throughput Transition Metal Complex Discovery
Arunachalam, N., Nandy, A., Duan, C., Taylor, M., Harper, D., Kulik, H.
(346ao) Full-Atomistic Entangled Polymer Structure Generation Using Reverse-Mapping from Breads-Spring Models.
Nitta, H., Ozawa, T.
(346bi) Data and Information Management for Pharma 4.0
Ruggles, A.
(346aw) GPU Optimized Monte Carlo Version 2.50
Nejahi, Y., Soroush Barhaghi, M., Schwing, G., Schwiebert, L., Potoff, J.
(346l) Theoretical Studies on Ag-Based Homolytic Bond Dissociation Energies
Wu, L., Tang, S., Zhou, S.
(346ad) Monomer-Based Kinetic Monte Carlo Simulation for Multifunctional Polymerization
Harmon, R., Broadbelt, L., Iedema, P.
(346bc) Parallel Prefetching in Canonical and Grand Canonical Ensemble Monte Carlo Simulations
Hatch, H.