Laboratory of Molecular & Thermodynamic Modeling

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Invited Talks


  1. “Gas Hydrates: A Significant but Relatively Untapped Alternate Source of Natural Gas”, National Capitol Section of AIChE, College Park, MD (2009).
  2. “Understanding the Structure and Dynamics of Biomembranes and Their Components”, National Taiwan University, Department of Chemical Engineering, Taipei (2009)
  3. “Predicting the Locations and Amounts of Seafloor Methane Hydrates”, Central Geological Survey of Taiwan, Taipei (2009).
  4. “Structure and Dynamics of Lipids, Model Cellular Membranes, and Membrane Proteins”, University of Kansas, Center for Bioinformatics, Lawrence (2008)
  5. “Improving the Lipid Force Field from ab Initio Methods and the Sugar Transporter of E. coli” mini-Carbohydate Symposium, National Institutes of Health, Bethesda (2008).
  6. “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, Park City, UT (2007).
  7. "Structure, Dynamics, and Small Molecule Transport through Cell Membranes: How can Simulations Aid Experiments?” University of Kentucky, Lexington (2007).
  8. “Structure, Dynamics, and Small Molecule Transport through Cell Membranes: How can Simulations Aid Experiments?” University of Pennsylvania, Philadelphia (2007).
  9. “Structure, Dynamics, and Small Molecule Transport through Cell Membranes: How can Simulations Aid Experiments?” University of South Carolina, Columbia (2007).
  10. “Structure, Dynamics, and Small Molecule Transport through Cell Membranes: How can Simulations Aid Experiments?” University of Maryland, College Park (2007).
  11. “Structure of Lipid Membranes and Improving the Head Group Force Field” eChemInfo, Philadelphia (2005).
  12. “Phase Behavior of Gas Hydrates and Global Predictions for Methane Hydrate Seafloor Reserves” The University of Melbourne–Department of Chemical & Biomolecular Engineering (2003).

Conference Presentations (Speaker)


  1. “Improving the lipid force field of CHARMM: A quantum mechanical and experimental approach” ACS National Fall Meeting (2009).
  2. "An Atomic-level Model for the Periplasmic Open State of Lactose Permease” Biophysical Society (2009).
  3. “Binding and Release of Cholesterol in the Osh4 Protein of Yeast” AIChE Annual Meeting (2008).
  4. “Binding and Release of Cholesterol in the Osh4 Protein of Yeast” ACS National Fall Meeting (2008).
  5. “Determining the Outward-Facing Structure and Sugar Binding in Lactose Permease of E. coli” AIChE Annual Meeting (2007).
  6. “Long-range Lennard-Jones and Electrostatic Interactions in Interfaces: Application and Development of the Isotropic Periodic Sum Method” AIChE Annual Meeting (2007).
  7. “Structural Changes in Lactose Permease and How Sugar-Type Effects Binding Structure” Biophysical Society (2007).
  8. “Dynamical Motions of Lipids and a Finite Size Effect of Bilayers” AIChE Annual Meeting (2006).
  9. “Disaccharide Binding in Lactose Permease of E. coli: Sugar Structure Influences Binding” AIChE Annual Meeting (2006).
  10. “Lactose Permease-Sugar Interactions: The Anomeric State of a Disaccharide Determines its Binding Structure” Symposium of Protein Society (2006).
  11. “Importance of Including Long-range Interactions in Simulations of Biologically Relevant 2D Surfaces” AIChE Annual Meeting (2005).
  12. “Structure and Dynamics of Lipid Membranes: How can Simulations Aid Experiments?” AIChE Annual Meeting (2005).
  13. “Refining the Structure of Lipid Bilayers with Insight from Molecular Dynamics Simulations” ACS National Fall Meeting (2005).
  14. “Lipid Bilayers: Structural and Dynamical Properties with an Improved Forcefield Fit to Ab Initio Quantum Mechanics” Biophysical Society (2005).
  15. “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).
  16. “A Self-guided Langevin Dynamic Study of ?-Hairpin Folding with Explicit Solvent: Computational Efficiency and Folding Pathways” AIChE Annual Meeting (2004).
  17. “A Quantum Chemical Hybrid Method (HM-IE) for Calculating Interaction Energies Used to Develop Accurate Intermolecular Potentials” AIChE Annual Meeting (2003).
  18. “Ab Initio Intermolecular Potentials of Absorbents in Nanoporous Carbon Schwartzite Structures” AIChE Annual Meeting (2002).
  19. “Phase Behavior of Clathrate Hydrates: A Model for Single and Multiple Gas Component Hydrates” AIChE Annual Meeting (2002).
  20. “Intermolecular Potentials for Gas-Hydrates Obtained from Ab Initio Quantum Mechanics” ACS National Fall Meeting (2002).
  21. “Predictions of Gas Hydrate Phase Equilibria in Laboratory and Natural Sediment Porous Media” AIChE Annual Meeting (2001).

Conference Presentations (Mentored)


  1. Lim, J.B. & J.B. Klauda “Molecular Dynamics Simulations of Complex Mixed Lipid Bilayers to Model Yeast Membranes” ACS National Fall Meeting (2009).
  2. Pendse, P. & J.B. Klauda “Structural Changes and Quantification of Ligand Affinity in Lactose Permease of Escherichia coli.” ACS National Fall Meeting (2009).
  3. Lim, J.B., S. Jo, W. Im, & J.B. Klauda “Molecular Dynamics Simulations of Complex Mixed Lipid Bilayers to Model Yeast Membranes” Chemistry and Biology Interface Symposium, Baltimore (2009).
  4. Pendse, P. & J.B. Klauda “Structural Changes and Sugar Binding in Lactose Permease of E. coli” Chemistry and Biology Interface Symposium, Baltimore (2009).

© 2007-2009 Dr. Jeffery B. Klauda| E-mail: jbklauda@umd.edu | Department of Chemical and Biomolecular Engineering
| A. James Clark School of Engineering | University of Maryland