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

(192bk) Machine Learning Approaches to Quantum Monte Carlo Challenges
Deidre Cleland
(192y) Solute Transport across Blood-Brain Barrier Tight Junction Pores
Shikha Nangia, Flaviyan Jerome Irudayanathan
(192ap) Molecular Simulations of Bubble Formation in Metastable Liquids
Brittany Gonzalez, Caroline Desgranges, Jerome Delhommelle
(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
(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
(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
(192ay) Solvation Dynamics and Energetics of Single-Walled Carbon Nanotubes (SWCNTs) in Water/Alcohol Mixtures
Kevin R. Hinkle, Frederick Phelan
(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
(192d) Understanding the Nanoscopic Structure of Lyotropic Liquid Crystal Membranes Using Molecular Dynamics Simulations
Benjamin J. Coscia, Michael Shirts
(192f) Refinement of Techniques in Molecular Modeling of Multicompartment Nanoreactors
Kayla Hendrickson, Nicholas Bond, SeungMin Lee, Connor Callaway, Parveen Sood, Seung Soon Jang
(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
(192ao) Interplay between Crystallization and Glass Transition in Bimetallic Nanoalloys
Solene Bechelli, Caroline Desgranges, Jerome Delhommelle
(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
(192bi) Addressing Discrepancies in Hydrogen Abstraction By Ooh Radical Via Automatic Transition State Theory Calculations
Nathan Harms, Richard H. West
(192j) Construction of a Hydrogel System for Bioadsorption and Bioseparations By Molecular Modeling and Simulation
Matthew Senter, Jee-Ching Wang
(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
(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
(192k) Modeling Alkane Partitioning and Phase Behavior in Non-Permeable and Permeable Slit Pores
Jinlu Liu, Walter Chapman
(192aa) Novel Computational/Experimental Apporaches to DNA/Proteins Interactions
Sabrina Pricl, Erik Laurini, Maurizio Fermeglia, Domenico Marson, Enzo Di Fabrizio, Monica Marini
(192ab) Wiggling, Crowding, Self-Assembling. Synthesis and Activity of Computer-Designed Nanovectors for Gene and Drug Delivery
Erik Laurini, Maurizio Fermeglia, Silvia Brich, Domenico Marson
(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
(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
(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
(192e) Thermodynamics of Block Polymers – Monte Carlo Simulations and Self-Consistent Field Theory Study
Akash Arora, Kevin Dorfman, Frank S. Bates
(192at) First-Principles Studies of the Interactions Between Chemical Species inside Vanadium Redox Flow Batteries
Nadia N. Intan, Konstantin Klyukin, Vitaly Alexandrov
(192az) Effect of Liquid-Liquid and Solid-Liquid Interfacial Resistance on Heat Transfer in Nanomaterials
Sohail Murad, Ishwar K. Puri
(192aw) Hydrogen-Hydrate Cage-Hopping: Insights from Molecular Dynamics
Christian Burnham, Niall English, Zdenek Futera
(192o) Enhancing the Oxidation of Toluene with External Electric Fields: A Reactive Molecular Dynamics Study
Shen Tan, Yi He, Yao Shi, Tao Xia
(192ax) First-Principles Study of Atomistic Mechanisms in All-Vanadium Redox Flow Batteries
Zhen Jiang, Vitaly Alexandrov, Konstantin Klyukin
(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
(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
(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
(192u) Protein Adsorption on Surfaces: The Role of Forcefield and Surface Ions
Arushi Prakash, Kayla Sprenger, Jim Pfaendtner
(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
(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
(192bc) Accurate Methods to Describe System-Specific Polarization and Dispersion Energies
Thomas A. Manz, Nidia Gabaldon Limas, Taoyi Chen, Daniel J. Cole
(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
(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
(192bj) Development of the Parallel Monte Carlo Simulation Engine Gomc
Mohammad Barhaghi, Loren Schwiebert, Jason R. Mick, Younes Nejahi, Yuanzhe Li, Jeffrey Potoff
(192av) The Crystal Structure and Surface Composition of Coalescing Ag-Au Nano-Alloys By Molecular Dynamics Simulations
Eirini Goudeli, Sotiris E. Pratsinis