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Bernhardt L. Trout
Selected Recent Publications

  • Baynes, B.M., Wang, D.I.C., and Trout, B.L., "The role of arginine in the stabilization of proteins against aggregation," Biochemistry, submitted.

  • 48. Lo, C.S., Radhakrishan, R., and Trout, B.L., "Application of transition path sampling methods in catalysis: a new mechanism for C-C bond formation in the methanol coupling reaction in Chabazite," Topics in Catalysis, submitted.

  • Anderson, B. J., Bazant, M.Z., Tester, J. W., and Trout, B.L., "Application of the cell potential method to predict phase equilibria of multi-component gas hydrate systems," J. Phys., Chem. B, submitted.

  • Tang, H. and Trout, B.L., "Electronic composition-property relationship applied to SO2 chemisorption on Pt(111) surfaces, alloys, and overlayers," Phys. Rev. Lett., submitted.

  • Chu, J.W., Brooks, B.R. and Trout, B.L, "Oxidation of methionine residues in aqueous solutions, free methionine and methionine in G-CSF," J.A.C.S., in press.

  • Radhakrishnan, R. and Trout, B. L. "Order parameter approach to understanding and quantifying the physico-chemical behavior of complex systems," in Handbook of Materials Modeling, vol. 6, Reactivity Processes, Kluwer, New York, 2005.

  • Anderson, B., Tester, J. W., and Trout, B. L., "Accurate potenials for argon - water and methane - water interactions via ab initio methods and their application to clathrate hydrates," J. Phys. Chem. B., 108, 18705 (2004).

  • Yin, J., Chu, J.W., Speed Ricci, M., Brems, D.N., Wang, D.I.C. and Trout, B.L., "Effects of antioxidants on the non-site-specific oxidation of methionine residues in granulocyte colony-stimulating factor (G-CSF) and human parathyroid hormone (hPTH) fragment 13-34," Pharm. Res., 21, 2378 (2004).

  • Yin, J., Chu, J.W., Speed Ricci, M., Brems, D.N., Wang, D.I.C. and Trout, B.L., "Effects of excipients on the hydrogen perioxide induced oxidation of methionine residues in granulocyte colony-stimulating factor (G-CSF)," Pharm. Res., 22, 140 (2005).

  • Chu, J.W., Yin, J., Brooks, B.R., Wang, D.I.C., Speed Ricci, M., Brems, D.N. and Trout, B.L., "A comprehensive picture of 'non-site-specific' oxidation of methionine residues by peroxides in protein pharmaceuticals," J. Pharm. Sci., 93, 3096 (2004).

  • Chu, J.W., Yin, J., Wang, D.I.C. and Trout, B.L., "A structural and mechanistic study of the oxidation of methionine residues in hPTH(1-34) via experiment and simulations," Biochemistry, 43,14139 (2004).


    • Lin, X., Schneider, W.F. and Trout, B.L., "Chemistry of sulfur oxide on transition metals III: oxidation of SO2 and self-diffusion of O, SO2, and SO3 on Pt," J. Phys. Chem. B., 108, 13329 (2004).

    Lo, C. and Trout, B. L., "Density functional theory characterization of acid sites in chabazite," J. Catal., 227, 77 (2004)

    Baynes, B. M. and Trout, B. L. "Rational design of solution additives for the prevention of protein aggregation," Biophys. J., 87, 1631 (2004).

    Tang, H., van der Ven, A. F. and Trout, B. L., "Phase diagram of oxygen atoms adsorbed on platinum(111) by first principles investigation," Phys. Rev. B, 70, 045420 (2004).

    Chu, J. W., Yin., J., Wang, D. I. C. and Trout, B. L.,"Molecular dynamic simulations and experimental oxidation rates of methionine residues of granulocyte colony-stimulating factor (G-CSF) at different pH values," Biochemistry, 43, 1019 (2004).

    Chu, J. W. and Trout, B. L., "On the mechanisms of peroxide oxidation in aqueous solutions: ab initio studies of hydrogen transfer of hydrogen peroxide and dimethyl sulfide oxidation by H2O2," J.A.C.S., 126, 900 (2004).

    Lin, X., Schneider, W. F. and Trout, B. L., "Chemistry of sulfur oxides on transition metals II: thermodynamics of sulfur oxides on Pt(111)," J. Phys. Chem. B, 108, 250 (2004).

    Chu, J. W., Trout, B. L. and Brooks, B. R., "A super-linear minimization scheme for the nudged elastic band method," J. Chem. Phys., 119, 12708 (2003).

    Baynes, B. M., and Trout, B. L., "Proteins in mixed solvents: a molecular-level perspective," J. Phys. Chem. B, 107, 14058 (2003).

    Radhakrishnan, R. and Trout, B. L., "Nucleation of hexagonal (Ih) ice in liquid water," J.A.C.S., 125, 7743 (2003).

    Radhakrishnan, R. and Trout, B. L., "Nucleation of crystalline phases of water in homogeneous and inhomogeneous environments," Phys. Rev. Lett., 90, 158301 (2003).

    Radhakrishnan, R. and Trout, B. L., "A new approach for studying nucleation phenomena using molecular simulations: application to CO2 hydrate clathrates," J. Chem. Phys., 117, 1786 (2002).

    Mantz, Y. A., Geiger, F. M., Molina, L. T., Molina, M. J., and Trout, B. L., "The Interaction of HCl with the (0001) Face of Hexagonal Ice Studied Theoretically via Car-Parrinello Molecular Dynamics," Chem. Phys. Lett., 348, 285 (2001).

    Bazant, M. and Trout, B. L., "A method to extract potentials from the temperature dependence of Langmuir constants for clathrate-hydrates," Physica A, 300, 139 (2001).

    Trout, B. L., "Car-Parrinello Methods in Chemical Engineering: Their Scope and Potential," Adv. Chem. Eng., Academic Press: San Diego, 28, 353, (2001).

    Further publications

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