2008 Annual Meeting

Session: Poster Session: Computational Molecular Science and Engineering Forum

Posters in the broad area of computational molecular science and engineering are welcome. Note that nominees for the CoMSEF Graduate Student Award are required to present a poster in this session.

Chair

Clare McCabe, Vanderbilt University

Presentations

(185o) Lattice Kinetic Monte Carlo Simulations of Continuous Systems
Xiao Liu, Warren D. Seider, Talid Sinno
(185l) Using Molecular Modeling to Understand Enzymatic Cellulose Hydrolysis
Xiongce Zhao, Everett O'Neal, William S. Adney, Michael E. Himmel, Clare McCabe
(185x) Investigating Different Levels of Coarse-Graining in Models for Water
Kevin R. Hadley, Clare McCabe
(185j) Modeling Short and Long-Range Correlations In Polyelectrolyte Brushes
Tao Jiang, Jianzhong Wu
(185y) Divalent Cations-Dimethylphosphate Complex Formation: Providing Insights into Membrane Fusion In Cells
Zeena K. Issa, Charles W. Manke, Bhanu P. Jena, Jeffrey Potoff
(185w) Multiscale Monte Carlo Study of Epidermal Growth Factor Receptor Diffusion and Dimerization
Stuart D. Collins, Abhijit Chatterjee, Dion Vlachos
(185u) Reverse Engineering the Human Platelet: A Computational Framework for Predicting Platelet Activation
Jeremy E. Purvis, Manash S Chatterjee, Lawrence F Brass, Scott L. Diamond
(185t) Comparison of Functionalized Amine Energetics for CO2 Capture
Elaine Mindrup, William F. Schneider
(185s) Using Molecular Simulation to Study Wetting Behavior
Eric M. Grzelak, Jeffrey Errington
(185z) Investigating Metabolite Turnover Rates Using Constraint-Based Models of Metabolism
Laurence Yang, Radhakrishnan Mahadevan, William R. Cluett
(185ab) Identify Reaction Pathways Via Constrained Optimization
Jhih-Wei Chu, Kevin R. Haas
(185h) First-Principles Theoretical Analysis of Carbon Allotropes and Nanostructures Formed through Exposure of Multi-Walled Carbon Nanotubes to Hydrogen Plasmas
Tejinder Singh, Michael J. Behr, Andre R. Muniz, Eray S. Aydil, Dimitrios Maroudas
(185aa) Drug Discovery Methods for Analyzing Properties of Compounds and Ligand-Thyroid Receptor Complexes
Izabela Hartman, Wan-Yi Wu, David W. Wood
(185ac) Role of Intersubunit Hydrogen Bond to Urate Oxidase Stability: Molecular Simulation and Experimental Validation
Zhixia Liu, Diannan Lu, Zheng Liu
(185a) Density Functional Study of Hydrogen Spillover on Pt and Pd Decorated MoO3
Liang Chen
(185b) Density Functional Theory Methods for Modeling Electrocatalysis: Application to Borohydride Oxidation Over Au and Pt(111)
Gholamreza Rostamikia, Michael J. Janik
(185d) Ceria-Based Oxides for Catalysis Applications Investigated by the DFT+U Approach
Adam D. Mayernick, Michael J. Janik
(185e) Adsorption, Absorption, and Diffusion of Carbon Atoms In L12-Fe3Al Surfaces. A Density Functional Theory Study
Gustavo E. Ramirez-Caballero, Perla Balbuena
(185f) Guaranteed Accuracy for Large-Scale Semi-Definite Programs in Electronic Structure Calculations
Frerich J. Keil, Denis Chaykin, Christian Jansson
(185r) Self-Consistent Thermostatting of Molecular Dynamics Simulation In the Presence of Inhomogeneous, Non-Equilibrium Fields through Multiscale Modeling
Ruichang Xiong, Rebecca L. Empting, Ian C. Morris, Jared T Fern, David J. Keffer
(185p) Molecular Dynamics Simulation of Bhet: 1,4-Benzenedicarboxylic Acid 1,4-Bis(2-hydroxyethyl)Ester
Qifei Wang, David J. Keffer
(185v) Atomistic Simulation of Membrane Puncture Using a Carbon Nanotube Syringe
Vamshi K. Gangupomu, Franco M. Capaldi
(185n) A Monte Carlo Simulation Study of Strain-Relief Patterns In Ag / Pt(111) Heteroepitaxy
Joshua D. Howe, Kristen Fichthorn
(185q) A Computationally Efficient Algorithm for Accurate Local Energy Minimization of Crystal Structures Containing Flexible Molecules
Andrei V. Kazantsev, Panagiotis (Panos) G. Karamertzanis, Claire Adjiman, Costas Pantelides
(185i) A Quantum Chemical Approach to Understanding How Gas Phase Conditions Affect the Thermodynamics and Kinetics of Oxidation Catalysis
Rachel B. Getman, William F Schneider
(185g) First Principle Simulations of Re3 Metal Cluster Binding on An Alumina Support In Hydrogen Environments
Wenguang Lin, Shawn Coleman, William F Schneider
(185c) Surface Poisoning of RuO2(110) by Formation of Carbonate
Hangyao Wang, William F. Schneider
(185m) A Computational Study of C60-Pentacene Heterojunction Interfaces
Rebecca A. Cantrell, Paulette Clancy, Dan Dougherty, Steven W. Robey