Laboratory of Molecular & Thermodynamic Modeling
- “Determining the Outward-Facing Structure and Sugar Binding in Lactose Permease of E. coli” AIChE Annual Meeting (2007).
- “Long-range Lennard-Jones and Electrostatic Interactions in Interfaces: Application and Development of the Isotropic Periodic Sum Method” AIChE Annual Meeting (2007).
- “Pure Lipid Membranes and Active Transport of Sugars Through the Cytoplasmic Membrane via Lactose Permease” Biological Membranes: Emerging Challenges at the Interface between Theory, Computer Simulation, and Experiment (2007). Invited
- “Structural Changes in Lactose Permease and How Sugar-Type Effects Binding Structure” Biophysical Society (2007).
- “Dynamical Motions of Lipids and a Finite Size Effect of Bilayers” AIChE Annual Meeting (2006).
- “Disaccharide Binding in Lactose Permease of E. coli: Sugar Structure Influences Binding” AIChE Annual Meeting (2006).
- “Lactose Permease-Sugar Interactions: The Anomeric State of a Disaccharide Determines its Binding Structure” Symposium of Protein Society (2006).
- “Structure of Lipid Membranes and Improving the Head Group Force Field” eChemInfo, Philadelphia (2005). Invited
- “Importance of Including Long-range Interactions in Simulations of Biologically Relevant 2D Surfaces” AIChE Annual Meeting (2005).
- “Structure and Dynamics of Lipid Membranes: How can Simulations Aid Experiments?” AIChE Annual Meeting (2005).
- “Refining the Structure of Lipid Bilayers with Insight from Molecular Dynamics Simulations” ACS National Fall Meeting (2005).
- “Lipid Bilayers: Structural and Dynamical Properties with an Improved Forcefield Fit to Ab Initio Quantum Mechanics” Biophysical Society (2005).
- “An Ab Initio Study on the Torsional Surface of Alkanes and its Effect on Molecular Simulations of Alkanes and DPPC Bilayers” AIChE Annual Meeting (2004).
- “A Self-guided Langevin Dynamic Study of ?-Hairpin Folding with Explicit Solvent: Computational Efficiency and Folding Pathways” AIChE Annual Meeting (2004).
- “A Quantum Chemical Hybrid Method (HM-IE) for Calculating Interaction Energies Used to Develop Accurate Intermolecular Potentials” AIChE Annual Meeting (2003).
- “Phase Behavior of Gas Hydrates and Global Predictions for Methane Hydrate Seafloor Reserves” The University of Melbourne–Department of Chemical & Biomolecular Engineering (2003). Invited
- “Ab Initio Intermolecular Potentials of Absorbents in Nanoporous Carbon Schwartzite Structures” AIChE Annual Meeting (2002).
- “Phase Behavior of Clathrate Hydrates: A Model for Single and Multiple Gas Component Hydrates” AIChE Annual Meeting (2002).
- “Intermolecular Potentials for Gas-Hydrates Obtained from Ab Initio Quantum Mechanics” ACS National Fall Meeting (2002).
- “Predictions of Gas Hydrate Phase Equilibria in Laboratory and Natural Sediment Porous Media” AIChE Annual Meeting (2001).
