2017 Annual Meeting

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

CoMSEF Poster session

Chair

Jim Pfaendtner, University of Washington

Co-Chair

Christina M. Payne, National Renewable Energy Laboratory

Presentations

03:15 PM

(192ae) Pharmacometabonomics Approach for Early Prediction of Neuropathy
Parul Verma, Jamie Renbarger, Jodi Skiles, Bruce Cooper, Doraiswami Ramkrishna
(192ac) New Anti-Mycobacterium Agents in Combination with Pgp Inhibitors: A Multidisciplinary Approach to Face an Old Re-Emerging Disease with New Tools
Erik Laurini, Suzana Aulic, Maurizio Fermeglia, Domenico Marson, Sabrina Pricl, Antonio Carta, Irene Briguglio, Roberta Ibba
(192p) Molecular Simulation of Ionic Polyimides and Ionic Liquid Composites for Gas Separation
Asghar Abedini, C. Heath Turner, Jason E. Bara, Ellis Crabtree
(192az) Effect of Liquid-Liquid and Solid-Liquid Interfacial Resistance on Heat Transfer in Nanomaterials
Sohail Murad, Ishwar K. Puri
(192ao) Interplay between Crystallization and Glass Transition in Bimetallic Nanoalloys
Solene Bechelli, Caroline Desgranges, Jerome Delhommelle
(192y) Solute Transport across Blood-Brain Barrier Tight Junction Pores
Shikha Nangia, Flaviyan Jerome Irudayanathan
(192aw) Hydrogen-Hydrate Cage-Hopping: Insights from Molecular Dynamics
Christian Burnham, Niall English, Zdenek Futera
(192as) Discovery of High-Performing MOFs Via High-Throughput Computation and Machine Learning
Alauddin Ahmed
(192bl) Theoretical Study Energetic Ionic Salts Composed of Nitrogen Bridge 3,3’-dinitro-5,5’-bis-1,2,4-triazole-1,1’-diolate Anion and Various Cations
Guolin Xiong, Weihua Zhu, Heming Xiao
(192ap) Molecular Simulations of Bubble Formation in Metastable Liquids
Brittany Gonzalez, Caroline Desgranges, Jerome Delhommelle
(192o) Enhancing the Oxidation of Toluene with External Electric Fields: A Reactive Molecular Dynamics Study
Shen Tan, Yi He, Yao Shi, Tao Xia
(192bm) Structural Transformations and Absorption Properties of Crystalline4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane under High Pressures
Dong Xiang, Weihua Zhu
(192aq) Molecular Simulation of Gas Adsorption in Metal-Organic Frameworks
Gopalsamy Karuppasamy, Caroline Desgranges, Jerome Delhommelle
(192h) Flow Properties of Model Alkanes in Nanopores
Irais Valencia Jaime, Caroline Desgranges, Jerome Delhommelle
(192ax) First-Principles Study of Atomistic Mechanisms in All-Vanadium Redox Flow Batteries
Zhen Jiang, Vitaly Alexandrov, Konstantin Klyukin
(192z) Capturing Differences in Dynamics of Structurally Similar Signaling Proteins
Hossein Mohammadiarani, Harish Vashisth
(192i) Pure and Mixed Gas Absorption in Nonideal Binary Ionic Liquid Mixtures, a Molecular Simulation Study
Utkarsh Kapoor, Jindal K. Shah
(192bb) Multi Metric 3D Protein Descriptors: The Correlation Impact of Algebraic Forms and Its Analysis
Julio Teran, Yovani Marrero-Ponce
(192af) A Theoretical Study of the Activation of Hydrogen and Methane By Frustrated Lewis Pairs
Marcos Becerra, Luis Rincon, Misael Real-Enriquez
(192bd) Applications of Atomistic Machine Learning for Estimating Adsorbate Free Energy and Entropy on Late-Transition Metal Surfaces
Prateek Mehta, Andrew Lehmer, Anshumaan Bajpai, Kurt Frey, William Schneider
(192ag) Differences in Relative Free Energy Versus Temperature Curves for Small Organic Molecules  between Quantum Mechanical and Classical Potentials.
Natalie Schieber, Nathan Abraham, Eric Dybeck, Michael Shirts
(192ay) Solvation Dynamics and Energetics of Single-Walled Carbon Nanotubes (SWCNTs) in Water/Alcohol Mixtures
Kevin R. Hinkle, Frederick Phelan
(192a) Comparison of PRISM Theory and Molecular Dynamics Simulations for Studying Assembly in Block Copolymer Solutions of Varying Sequences and Composition
Ivan Lyubimov, Daniel J. Beltran-Villegas, Arthi Jayaraman
(192b) Molecular Dynamics of Inorganic and Polymer Interface with Force-Field parameter Based on DFT Simulation
Hiroya Nitta, Taku Ozawa, Kosuke Ohata, Kenta Chaki
(192t) Molecular Simulation of Transport of DNA Grafted Nanoparticles
James McLaughlin, Simona Ciobotarescu, Caroline Desgranges, Jerome Delhommelle
(192v) Scaling of Peptide Sequence-Dependent Hydrophobic Interactions from Experiment and Simulation
Jacob I. Monroe, Philipp Stock, Thomas Utzig, David J. Smith, Markus Valtiner, M. Scott Shell
(192u) Protein Adsorption on Surfaces: The Role of Forcefield and Surface Ions
Arushi Prakash, Kayla Sprenger, Jim Pfaendtner
(192d) Understanding the Nanoscopic Structure of Lyotropic Liquid Crystal Membranes Using Molecular Dynamics Simulations
Benjamin J. Coscia, Michael Shirts
(192c) Comprehensive Generation of Libraries of Lignin Structures As an Exploration of Lignin Space
Lauren Dellon, Abraham Yanez-McKay, Wenjun Li, Ross Mabon, Linda J. Broadbelt
(192f) Refinement of Techniques in Molecular Modeling of Multicompartment Nanoreactors
Kayla Hendrickson, Nicholas Bond, SeungMin Lee, Connor Callaway, Parveen Sood, Seung Soon Jang
(192w) Mapping of Gas Diffusion Pathways in [FeFe]-Hydrogenase
Harish Vashisth, Mohammadjavad Mohammadi
(192ah) Density Functional Theory Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases
N. Scott Bobbitt, Randall Snurr
(192be) Reconstructing Ancient Sequences to Understand the Structure and Function Relationships of Modern Proteins
Zahra Shamsi, Diwakar Shukla, Alexander Moffett
(192bf) Improved Thermal Gradient Quasiharmonic Approximations for Thermodynamic Properties of Organic Crystals with the Inclusion of Anisotropy
Nathan Abraham, Eric Dybeck, Natalie Schieber, Michael Shirts
(192e) Thermodynamics of Block Polymers – Monte Carlo Simulations and Self-Consistent Field Theory Study
Akash Arora, Kevin Dorfman, Frank S. Bates
(192ar) Leveraging Heterostructural Alloying to Design Metastable Nitrides with Improved Piezoelectric Properties
Samantha L. Millican, Kevin Talley, Alan Weimer, Andriy Zakutayev, Charles B. Musgrave, Aaron Holder, Geoff Brennecka
(192bk) Machine Learning Approaches to Quantum Monte Carlo Challenges
Deidre Cleland
(192ai) Mechanism of Sodium Adsorption on N-Doped Graphene Nanoribbons
Hong Woo Lee, Hye Sook Moon, Je Moon Yun, Kwang Ho Kim, Seung Geol Lee
(192s) Aerosol Formation in Post Combustion CO2 Capture Columns – Molecular Dynamic Simulation
Dhawal Shah, Nardana Bazybek, Tomiris Boltaikhanova
(192bg) Mosdef, a Python-Based Molecular Simulation and Design Framework
Justin Gilmer, Christoph Klein, János Sallai, Andrew Z. Summers, Christopher Iacovella, Ákos Lédeczi, Clare McCabe, Peter Cummings
(192bh) Screening Self-Assembled Monolayers for Lubrication Properties: Trends and Pitfalls
Christoph Klein, Trevor J. Jones, Christopher Iacovella, Clare McCabe, Peter Cummings
(192bj) Development of the Parallel Monte Carlo Simulation Engine Gomc
Mohammad Barhaghi, Loren Schwiebert, Jason R. Mick, Younes Nejahi, Yuanzhe Li, Jeffrey Potoff
(192bi) Addressing Discrepancies in Hydrogen Abstraction By Ooh Radical Via Automatic Transition State Theory Calculations
Nathan Harms, Richard H. West
(192av) The Crystal Structure and Surface Composition of Coalescing Ag-Au Nano-Alloys By Molecular Dynamics Simulations
Eirini Goudeli, Sotiris E. Pratsinis
(192j) Construction of a Hydrogel System for Bioadsorption and Bioseparations By Molecular Modeling and Simulation
Matthew Senter, Jee-Ching Wang
(192g) Rapid and Accurate Property Prediction for Polymer Systems Using Atomistic-Scale Simulation
Thomas J. L. Mustard, Andrea Browning, Jeffrey Sanders, Mathew D. Halls, Alexander Goldberg, H. Shaun Kwak, Stephen Christensen, Jacob Gavartin, Morisato Tsuguo
(192q) Molecular Simulation of Ionic Liquid Mixtures: Applications to Capacitive Energy Storage
Matt Thompson, Katherine L. Van Aken, Robert Sacci, Justin Neal, Jianzhong Wu, Yury Gogotsi, Peter Cummings
(192au) Dehydrogenation Mechanism of Liquid Organic Hydrogen Carrier Materials: A Density Functional Theory Study
Hyunguk Kwon, Jae Yul Lim, H. Shaun Kwak, Jeong Woo Han
(192r) Molecular Simulation of Ionic Liquid Systems: Effects of Solvation and Humidification
Matt Thompson, Felix Tiet, Naresh C. Otsi, Boris Dyatkin, Katherine L. Van Aken, De-en Jiang, Yury Gogotsi, Eugene Mamontov, Peter Cummings
(192aj) Influence of Solvent on the Thermodynamics of Molecular Adsorption on Metal Surfaces
Tonnam Balankura, Kristen Fichthorn