Laboratory of Molecular & Thermodynamic Modeling

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Peer-Reviewed Articles


    2008

  1. Klauda, J.B., M.F. Roberts, and A.G. Redfield, B.R. Brooks, & R.W. Pastor. Rotation of Lipids in Membranes: MD Simulation, 31P Spin-Lattice Relaxation, and Rigid-Body Dynamics.  Biophys. J. 94 , 3074-3083 (2008).
  2. Klauda, J.B.  & B.R. Brooks. CHARMM Force Field Parameters for Nitroalkanes and Nitroarenes. J. Chem. Theory Comp. 4, 107-115 (2008).
  3. Klauda, J.B., N.V. Eldho, K. Gawrisch, B.R. Brooks, & R.W. Pastor. Collective and Noncollective Models of NMR Relaxation in Lipid Vesicles and Multilayers. J. Phys. Chem. B. 112, 5924 (2008).
    4. Miller, T., R.P. Singh, J.B. Klauda, M. Hodošček, B.R. Brooks, & H.L. Woodcock III.  CHARMMing: A New, Flexible, Web-based front-end to CHARMM. J. Chem. Info. Mod.  48, 1920-1929 (2008).

      2007

    • Klauda, J.B. & B.R. Brooks.  Sugar Binding in Lactose Permease: Anomeric State of a Disaccharide Influences Binding Structure.  J Mol. Biol. 367, 1523-1534 (2007).
    • Klauda, J.B., X. Wu, R.W. Pastor, & B.R. Brooks.  Long-range Lennard-Jones and Electrostatic Interactions in Interfaces: Application of the Isotropic Periodic Sum Method.  J. Phys. Chem. B. 111, 4393-43400 (2007).

      2006

    • Klauda, J.B., B.R. Brooks, & R.W. Pastor.  Dynamical Motions of Lipids and a Finite Size Effect in Simulations of Bilayers.  J. Chem. Phys. 125, 144710 (2006).
    • Klauda, J.B., N. Kučerka, B.R. Brooks, R.W. Pastor, & J.F. Nagle. Simulation-based Methods for Interpreting X-ray Data from Lipid Bilayers. Biophys. J. 90, 2796-2807 (2006).

      2005

    • Klauda, J.B., B.R. Brooks, A.D. MacKerell, R.M. Venable, & R.W. Pastor.  An Ab Initio Study on the Torsional Surface of Alkanes and its Effect on Molecular Simulations of Alkanes and DPPC Bilayers.  J.  Phys. Chem. B. 109, 5300-5311 (2005).
    • Klauda, J.B., R.W. Pastor, & B.R. Brooks. Adjacent Gauche Stabilization in Linear Alkanes: Implications for Lipid/Polymer Models. J. Phys. Chem. B. 109, 15684-15686 (2005).
    • Klauda, J. B. & S.I. Sandler.  Global Distribution of Methane Hydrate in Ocean Sediment. Energy & Fuels. 19, 469-470 (2005).
    • Jiang, J., J.B. Klauda, & S.I. Sandler. Hierarchical Modeling N2 Adsorption on the Outer Surface of and within a C60 Crystal: From Quantum Mechanics to Molecular Simulation. J. Phys. Chem. B. 109, 4731-4737 (2005).
    • Arora, G., J.B. Klauda, & S.I. Sandler. A Comparative Study of Nitrogen Physisorption on Different C70 Crystal Structures Using an Ab Initio Based Potential. J. Phys. Chem. B. 109, 17267-17273 (2005).

      2004

    • Jiang, J., J.B. Klauda, & S.I. Sandler. Hierarchical Modeling Gas Adsorption in the C168 Schwarzite: From Quantum Mechanics to Molecular Simulation. J. Phys. Chem. B. 108, 9852-9860 (2004).
    • Klauda, J.B., J. Jiang, & S.I. Sandler. An Ab Initio Study on the Effect of Carbon Surface Curvature and Ring Structure on N2(O2)-Carbon Intermolecular Potentials.  J. Phys. Chem. B.  108, 9842-9851 (2004).
    • Klauda, J.B., S.L. Garrison, G.  Arora, J. Jiang, & S.I. Sandler.  HM-IE: A Quantum Chemical Hybrid Method for Accurate Interaction Energies.  J. Phys. Chem. A. 108, 107-112 (2004).

      2003

    • Klauda, J. B. & S.I. Sandler. Predictions of Gas Hydrate Phase Equilibria and Amounts in Natural Sediment Porous Media. Marine Petroleum Geology. 20, 459-470 (2003).
    • Jiang, J., J.B. Klauda, & S.I. Sandler. Monte Carlo Simulation of O2 and N2 Adsorption in Nanoporous Carbon (C168 Schwarzite). Langmuir. 19, 3512-3518 (2003). Cover Article
    • Klauda, J. B. & S.I. Sandler.  Phase Behavior of Clathrate Hydrates: A Model for Single and Multiple Gas Component Hydrates. Chem. Eng. Sci. 58, 27-41 (2003).

      2002 - 2000

    • Klauda, J. B. & S.I. Sandler.  Ab Initio Intermolecular Potentials for Gas Hydrates and Their Predictions. J. Phys. Chem. B. 106, 5722-5732 (2002).
    • Klauda, J. B. & S.I. Sandler.  Modeling Gas Hydrate Phase Equilibria in Laboratory and Natural Porous Media. Ind. Eng. Chem. Res. 40, 4197-4208 (2001).
    • Klauda, J. B. & S.I. Sandler.  A Fugacity Model for Gas Hydrate Phase Equilibria. Ind. Eng. Chem. Res. 39, 3377-3386 (2000).

© 2007-2008 Dr. Jeffery B. Klauda| E-mail: jbklauda@umd.edu | Department of Chemical and Biomolecular Engineering
| A. James Clark School of Engineering | University of Maryland