2017 Annual Meeting

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

CoMSEF Poster session

Chair

Pfaendtner, J., University of Washington

Co-Chair

Payne, C. M., National Renewable Energy Laboratory

Presentations

03:15 PM

(192ae) Pharmacometabonomics Approach for Early Prediction of Neuropathy
Verma, P., Renbarger, J., Skiles, J., Cooper, B., Ramkrishna, D.
(192ac) New Anti-Mycobacterium Agents in Combination with Pgp Inhibitors: A Multidisciplinary Approach to Face an Old Re-Emerging Disease with New Tools
Laurini, E., Aulic, S., Fermeglia, M., Marson, D., Pricl, S., Carta, A., Briguglio, I., Ibba, R.
(192p) Molecular Simulation of Ionic Polyimides and Ionic Liquid Composites for Gas Separation
Abedini, A., Turner, C. H., Bara, J. E., Crabtree, E.
(192az) Effect of Liquid-Liquid and Solid-Liquid Interfacial Resistance on Heat Transfer in Nanomaterials
Murad, S., Puri, I. K.
(192ao) Interplay between Crystallization and Glass Transition in Bimetallic Nanoalloys
Bechelli, S., Desgranges, C., Delhommelle, J.
(192y) Solute Transport across Blood-Brain Barrier Tight Junction Pores
Nangia, S., Irudayanathan, F. J.
(192aw) Hydrogen-Hydrate Cage-Hopping: Insights from Molecular Dynamics
Burnham, C., English, N., Futera, Z.
(192as) Discovery of High-Performing MOFs Via High-Throughput Computation and Machine Learning
Ahmed, A.
(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
Xiong, G., Zhu, W., Xiao, H.
(192ap) Molecular Simulations of Bubble Formation in Metastable Liquids
Gonzalez, B., Desgranges, C., Delhommelle, J.
(192o) Enhancing the Oxidation of Toluene with External Electric Fields: A Reactive Molecular Dynamics Study
Tan, S., He, Y., Shi, Y., Xia, T.
(192bm) Structural Transformations and Absorption Properties of Crystalline4,10-dinitro-2,6,8,12-tetraoxa-4,10-diazaisowurtzitane under High Pressures
Xiang, D., Zhu, W.
(192aq) Molecular Simulation of Gas Adsorption in Metal-Organic Frameworks
Karuppasamy, G., Desgranges, C., Delhommelle, J.
(192h) Flow Properties of Model Alkanes in Nanopores
Valencia Jaime, I., Desgranges, C., Delhommelle, J.
(192ax) First-Principles Study of Atomistic Mechanisms in All-Vanadium Redox Flow Batteries
Jiang, Z., Alexandrov, V., Klyukin, K.
(192z) Capturing Differences in Dynamics of Structurally Similar Signaling Proteins
Mohammadiarani, H., Vashisth, H.
(192i) Pure and Mixed Gas Absorption in Nonideal Binary Ionic Liquid Mixtures, a Molecular Simulation Study
Kapoor, U., Shah, J. K.
(192bb) Multi Metric 3D Protein Descriptors: The Correlation Impact of Algebraic Forms and Its Analysis
Teran, J., Marrero-Ponce, Y.
(192af) A Theoretical Study of the Activation of Hydrogen and Methane By Frustrated Lewis Pairs
Becerra, M., Rincon, L., Real-Enriquez, M.
(192bd) Applications of Atomistic Machine Learning for Estimating Adsorbate Free Energy and Entropy on Late-Transition Metal Surfaces
Mehta, P., Lehmer, A., Bajpai, A., Frey, K., Schneider, W.
(192ag) Differences in Relative Free Energy Versus Temperature Curves for Small Organic Molecules  between Quantum Mechanical and Classical Potentials.
Schieber, N., Abraham, N., Dybeck, E., Shirts, M.
(192ay) Solvation Dynamics and Energetics of Single-Walled Carbon Nanotubes (SWCNTs) in Water/Alcohol Mixtures
Hinkle, K. R., Phelan, F. Jr.
(192a) Comparison of PRISM Theory and Molecular Dynamics Simulations for Studying Assembly in Block Copolymer Solutions of Varying Sequences and Composition
Lyubimov, I., Beltran-Villegas, D. J., Jayaraman, A.
(192b) Molecular Dynamics of Inorganic and Polymer Interface with Force-Field parameter Based on DFT Simulation
Nitta, H., Ozawa, T., Ohata, K., Chaki, K.
(192t) Molecular Simulation of Transport of DNA Grafted Nanoparticles
McLaughlin, J., Ciobotarescu, S., Desgranges, C., Delhommelle, J.
(192v) Scaling of Peptide Sequence-Dependent Hydrophobic Interactions from Experiment and Simulation
Monroe, J. I., Stock, P., Utzig, T., Smith, D. J., Valtiner, M., Shell, M. S.
(192u) Protein Adsorption on Surfaces: The Role of Forcefield and Surface Ions
Prakash, A., Sprenger, K., Pfaendtner, J.
(192d) Understanding the Nanoscopic Structure of Lyotropic Liquid Crystal Membranes Using Molecular Dynamics Simulations
Coscia, B. J., Shirts, M.
(192c) Comprehensive Generation of Libraries of Lignin Structures As an Exploration of Lignin Space
Dellon, L., Yanez-McKay, A., Li, W., Mabon, R., Broadbelt, L. J.
(192f) Refinement of Techniques in Molecular Modeling of Multicompartment Nanoreactors
Hendrickson, K., Bond, N., Lee, S., Callaway, C., Sood, P., Jang, S. S.
(192w) Mapping of Gas Diffusion Pathways in [FeFe]-Hydrogenase
Vashisth, H., Mohammadi, M.
(192ah) Density Functional Theory Screening of Metal Catecholates for Adsorption of Toxic Pnictogen Hydride Gases
Bobbitt, N. S., Snurr, R.
(192be) Reconstructing Ancient Sequences to Understand the Structure and Function Relationships of Modern Proteins
Shamsi, Z., Shukla, D., Moffett, A.
(192bf) Improved Thermal Gradient Quasiharmonic Approximations for Thermodynamic Properties of Organic Crystals with the Inclusion of Anisotropy
Abraham, N., Dybeck, E., Schieber, N., Shirts, M.
(192e) Thermodynamics of Block Polymers – Monte Carlo Simulations and Self-Consistent Field Theory Study
Arora, A., Dorfman, K., Bates, F. S.
(192ar) Leveraging Heterostructural Alloying to Design Metastable Nitrides with Improved Piezoelectric Properties
Millican, S. L., Talley, K., Weimer, A., Zakutayev, A., Musgrave, C. B., Holder, A., Brennecka, G.
(192bk) Machine Learning Approaches to Quantum Monte Carlo Challenges
Cleland, D.
(192ai) Mechanism of Sodium Adsorption on N-Doped Graphene Nanoribbons
Lee, H. W., Moon, H. S., Yun, J. M., Kim, K. H., Lee, S. G.
(192s) Aerosol Formation in Post Combustion CO2 Capture Columns – Molecular Dynamic Simulation
Shah, D., Bazybek, N., Boltaikhanova, T.
(192bg) Mosdef, a Python-Based Molecular Simulation and Design Framework
Gilmer, J., Klein, C., Sallai, J., Summers, A. Z., Iacovella, C., Lédeczi, Á., McCabe, C., Cummings, P.
(192bh) Screening Self-Assembled Monolayers for Lubrication Properties: Trends and Pitfalls
Klein, C., Jones, T. J., Iacovella, C., McCabe, C., Cummings, P.
(192bj) Development of the Parallel Monte Carlo Simulation Engine Gomc
Barhaghi, M., Schwiebert, L., Mick, J. R., Nejahi, Y., Li, Y., Potoff, J.
(192bi) Addressing Discrepancies in Hydrogen Abstraction By Ooh Radical Via Automatic Transition State Theory Calculations
Harms, N., West, R. H.
(192av) The Crystal Structure and Surface Composition of Coalescing Ag-Au Nano-Alloys By Molecular Dynamics Simulations
Goudeli, E., Pratsinis, S. E.
(192j) Construction of a Hydrogel System for Bioadsorption and Bioseparations By Molecular Modeling and Simulation
Senter, M., Wang, J. C.
(192g) Rapid and Accurate Property Prediction for Polymer Systems Using Atomistic-Scale Simulation
Mustard, T. J. L., Browning, A., Sanders, J., Halls, M. D., Goldberg, A., Kwak, H. S., Christensen, S., Gavartin, J., Tsuguo, M.
(192q) Molecular Simulation of Ionic Liquid Mixtures: Applications to Capacitive Energy Storage
Thompson, M., Van Aken, K. L., Sacci, R., Neal, J., Wu, J., Gogotsi, Y., Cummings, P.
(192au) Dehydrogenation Mechanism of Liquid Organic Hydrogen Carrier Materials: A Density Functional Theory Study
Kwon, H., Lim, J. Y., Kwak, H. S., Han, J. W.
(192r) Molecular Simulation of Ionic Liquid Systems: Effects of Solvation and Humidification
Thompson, M., Tiet, F., Otsi, N. C., Dyatkin, B., Van Aken, K. L., Jiang, D. E., Gogotsi, Y., Mamontov, E., Cummings, P.
(192aj) Influence of Solvent on the Thermodynamics of Molecular Adsorption on Metal Surfaces
Balankura, T., Fichthorn, K.