2016 AIChE Annual Meeting

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

COMSEF Poster session

Chair

Errington, J. R., University at Buffalo

Co-Chair

Santiso, E., NC State University

Presentations

06:00 PM

(253bn) Multiscale Simulations of Protein Adsorption on Self-Assembled Monolayers
Zhou, J.
(253y) Multi-Scale Coarse Graining of Polarizable Models through Force-Matched Dipole Fluctuations
Lafond, P. G., Izvekov, S., Andzelm, J. W., Sirk, T. W.
(253ca) Forming Auxetic Materials from Amorphous Networks
Reid, D., Pashine, N., Nagel, S., De Pablo, J.
(253ac) Desolvation Barriers in Ionic Crystal Growth
Joswiak, M., Doherty, M. F., Peters, B.
(253ap) Atomistic Picture of the Growth Mechanism of Silicene Monolayers
Cherukara, M., Narayanan, B., Harder, R., Sankaranarayanan, S. K. R. S.
(253bt) Fluid Transport through Nano-Pores: A Stochastic Approach
Apostolopoulou, M., Striolo, A., Stamatakis, M., Day, R.
(253ah) Mechanism of the Fcc-Hcp Phase Transformation in Solid Ar
Li, B., Faller, R.
(253ar) Hybridization in DNA Self-Assembled Monolayer Studied with Atomistic Simulation and Free Energy Computation
Ma, H., Wei, T.
(253c) Radical Mechanism for Low Temperature C-O Bond Activation on Metal/Metal Oxide Catalysts
Mironenko, A. V., Vlachos, D. G.
(253af) Effects of Ionic Liquids on HP35 Folding Thermodynamics
Jaeger, V., Pfaendtner, J.
(253bj) Development of Transferable Coarse-Grained Force Fields Via Multistate Iterative Boltzmann Inversion
Moore, T. C., Iacovella, C. R., McCabe, C.
(253bz) Prediction of the Sooting Tendencies of Candidate Biofuels from Molecular Structure Via an Artificial Neural Network
St. John, P., Das, D., McEnally, C. S., Pfefferle, L. D., Bomble, Y. J., Kim, S.
(253bq) Markov State Models Provide Insights into Dynamic Modulation of Protein Function
Shamsi, Z., Shukla, S., Zhao, C., Shukla, D.
(253ag) Field-Sea: A Fast and Accurate Solvation Model
Li, L.
(253bk) Simulation-Based Design of Copolymer Sequence Using the Kinetic Monte Carlo Method
Gao, H., Ivan, K., Arturo, S. G., Broadbelt, L. J.
(253al) Sintering of Bimetallic Ag-Au Nanoparticles By Molecular Dynamics
Goudeli, E., Pratsinis, S. E.
(253by) Force Spectroscopy of the Interaction Between Human Thrombin and Its Aptamer : Comparison Between Simulations and Experiments
Gosai, A.
(253d) Understanding Unfolded and Intrinsically Disordered Proteins Via Molecular Simulations
Zerze, G., Mittal, J.
(253w) Study on the Computational Calculations and Experiments for Five-membered Nitrogen Heterocyclic Compounds and Polymers
Li, H., Liang, S. Q., Zhang, D., Wang, L., Liu, W.
(253e) Kinetic Analysis for Molecular Simulations of Nucleation Processes with Low Barriers
Nicholson, D. A., Rutledge, G.
(253cb) Coarse Grained Model of Conformational Disorder Effects on the Electronic States of Poly(3-hexylthiophene) Chains
Bombile, J., Janik, M., Milner, S. T.
(253am) A Transferable Multi-Resolution Coarse-Grained Model for Amorphous Silica Nanoparticles
Summers, A. Z., Iacovella, C., Cummings, P., McCabe, C., Cane, O. M.
(253n) Molecular Simulations of Clay Swelling with Water–Methane and Water–Carbon Dioxide Mixtures
Rao, Q., Leng, Y.
(253f) Understanding the Shape-Control Mechanism in the Solution-Phase Growth of Ag Nanocrystals
Balankura, T., Fichthorn, K.
(253aq) Structural Changes on Coordination Polymer Ligands (CPL-bpp) Induced By CO2: Theoretical Study Based on Density Functional Theory and Grand Canonical Monte Carlo Simulation
Meza-Morales, P., Curet-Arana, M.
(253as) Elucidating the Molecular Architecture of the Blood-Brain Barrier Tight Junctions
Nangia, S., Irudayanathan, F. J.
(253at) Recent Advances in the Development of Cassandra: An Open Source Monte Carlo Framework for Phase Equilibria Calculations
Maginn, E. J., Marin Rimoldi, E.
(253ae) Extraction of Pairwise Interaction Potentials from Cohesive Energy Inversions--a General Approach with DFT
Vasquez, V. R., Schmidt, K.
(253au) Computational Analysis of the Assembly and Catalytic Effects of Self-Assembled Monolayers
Kumar, G., Lien, C. H., Medlin, J., Janik, M. J.
(253bp) A Software Ecosystem for the Data-Driven Design of Chemical Systems and the Exploration of Chemical Space
Hachmann, J.
(253g) Molecular Dynamics of Inorganic and Organic Interfaces, Parametrization Based on Quantum Mechanical Simulation
Nitta, H., Ohata, K., Chaki, K., Ozawa, T.
(253ao) Adaptive Coarse-Graining of Molecular Dynamics through Diffusion Maps
Sroczynski, D., Georgiou, A., Kevrekidis, I. G., Gear, W., Chiavazzo, E.
(253bx) Automated Spatial Analysis of NFκB in Multispectral Images of Cerebrovascular Endothelial Cells
Gatzke, E., Catalfomo, K., Moss, M. A., Wolf, L.
(253aw) Molecular Dynamics Simulation of Water and Ion Transport through Carbon Nanotubes
Aranha, M., Edwards, B. J.
(253h) First-Principles Density Functional Theory Modeling Assisted Understanding on the Redox Properties of Nitrogen Doped Organic Molecules
Kang, J., Jang, S. S., Kim, K. C.
(253i) A Grand Canonical Monte Carlo Simulation-Based Method for the Calculation of Electrical Potential inside Nano-Porous Electrodes
Taboada-Serrano, P., Ney, E.
(253ax) Understanding the Structure and Function of Enzymes in ILs for Improved Biocatalysis
Sprenger, K., Pfaendtner, J.
(253bw) Meta-Analysis of Cellular Toxicity of Cadmium-Containing Quantum Dots Using Bayesian Networks
Bilal, M., Cohen, Y., Liu, R., Oh, E., Medintz, I.
(253m) Evaluating Force Fields Using Wolf2pack's Molecular Database
Hülsmann, M., Reith, D., Kirschner, K. N., Krämer, A., Schenk, M.
(253bo) Predicting Protein Dynamics in Complex Environments
Ustach, V., Faller, R.
(253ay) A General Tool Chain for Screening of Soft Materials
Klein, C., Sallai, J., Jones, T. J., Iacovella, C., McCabe, C., Cummings, P.
(253o) Integrating Molecular Modelling in Systems Engineering
Muller, E. A., Adjiman, C. S., Jackson, G., Galindo, A.
(253ak) Effects of Self-Energy of the Ions on the Double Layer Structure and Properties at the Dielectric Interface
WANG, R., Wang, Z.
(253an) Nusimm: A User-Friendly Cloud Based Web Interface for Performing Molecular Simulations
Fortunato, M. E., Colina, C.
(253bb) Elucidation of Microstructure and Its Connection to Thermophysical Properties of Binary Ionic Liquid Mixtures, a Molecular Simulation Study
Kapoor, U., Shah, J. K.
(253r) Automating Workflows for Surface Science and Catalysis
Montoya, J. H., Persson, K.
(253ai) Effects of Surface Structure and Flourination on Electronic Structure of GaCl4 in  BETS2‐GaCl4 on Silver Surfaces
Rankin, R. B., Ananthaneni, S.
(253bc) Predicting Octanol-Water Partition Coefficient and Force Field Development for NDMA Via Molecular Simulations
Goel, H., Venkatesan, S., Rai, N.
(253l) First Principles Computational Study on Adsorption of Organic Methyl Iodide in Triethylenediamine Impregnated Activated Carbon
Han, B., Chun, H.
(253p) Evaluation of Effective Stacking Interactions of Kaolinite Nanoparticles in Aqueous and Organic Solvents By Molecular Theory of Solvation
Hlushak, S., Stoyanov, S. R., Kovalenko, A.