Publications

Shekhar Garde


    2001

  1. T. Ghosh, Angel E. Garcia, and S. Garde, "Enthalpy and Entropy Contributions to the Pressure Dependence of Hydrophobic Interactions", submitted, (2001).

  2. S. Garde, G. Hummer, R. Khare, and L. R. Pratt, "Effect of Chain Length on Microscopic Density Fluctuations and Solvation in Polymeric Fluids", submitted, (2001).

  3. T. Ghosh, Angel E. Garcia, and S. Garde, "Molecular Dynamics Simulations of Pressure Effects on Hydrophobic Interactions", submitted, (2001).

  4. A. Kalra, N. Tugcu, S. Cramer, and S. Garde, "Salting-in and Salting-out of Hydrophobic Solutes in Aqueous Salt Solutions", Journal of Physical Chemistry B., accepted, (2001).

  5. S. Garde and H. S. Ashbaugh, "Temperature Dependence of Hydrophobic Hydration and Entropy Convergence in an Isotropic Model of Water", Journal of Chemical Physics, accepted, (2001).

  6. G. Hummer, A. E. García, and S. Garde, "Helix nucleation kinetics using molecular simulations in explicit solvent", Proteins: Struct. Funct. Genet., 42, 77-84 (2001).

    2000

  7. G. Hummer, A. E. García, and S. Garde, "Conformational Diffusion and helix formation kinetics", Phys. Rev. Lett., 85, 2637-2640 (2000).

  8. G. Hummer, S. Garde, A. E. García, and L. R. Pratt, "New Perspectives on Hydrophobic Effects", Chemical Physics, 258 349-370 (2000).

  9. S. Garde, R. Khare, and G. Hummer, "Microscopic density fluctuations and solvation in polymeric fluids", J. Chem. Phys., 112, 1574-1578 (2000).

    1999

  10. S. Garde, G. Hummer, and M. E. Paulaitis, "Hydration of tetramethylammonium ion: from water structure to the free energy of hydration", Proceedings of AIP Conference: Simulation and Theory of Electrostatic Interactions in Solutio, L. R. Pratt and G. Hummer (eds.), Santa Fe, New Mexico, 202-224 (1999).

  11. M. A. Gomez, L. R. Pratt, G. Hummer, and S. Garde, "Molecular realism in default models for information theories of hydrophobic effects", J. Phys. Chem., 103, 3520 (1999).

  12. H. S. Ashbaugh, S. Garde, G. Hummer, E. W. Kaler, and M. E. Paulaitis, "Conformational equilibria of hydrophobic solutes in aqueous solution: relationship to inhomogeneous water structure", Biophys. J., 77, 645-654 (1999).

  13. S. Garde, A. E. García, L. R. Pratt, and G. Hummer "Temperature dependence of the solubility of nonpolar gases inwater", Biophys. Chem., 78, 21-32 (1999).

  14. L. R. Pratt, S. Garde, and G. Hummer, "Theories of hydrophobic effects and the description of free volume in complex liquids," Proceedings of the NATO Advanced Study Institute: New approaches to and new problems in liquid state theory, C. Caccamo et al. (eds.), Kluwer Academic Publishers, the Netherlands (1999).

    1998

  15. G. Hummer, S. Garde, A. E. García, M. E. Paulaitis, and L. R. Pratt, "Hydrophobic Effects on a Molecular Scale," J. Phys. Chem., 102, 10469-10482 (1998).

  16. G. Hummer and S. Garde, ``Cavity expulsion and weak dewetting of hydrophobic solutes in water'', Phys. Rev. Lett., 80, 4193-4196 (1998).

  17. G. Hummer, S. Garde, A. E. García, M. E. Paulaitis, and L. R. Pratt, ``The pressure dependence of hydrophobic interactions is consistent with the observed pressure denaturation of proteins'', Proc. Natl. Acad. Sci. USA, 95, 1552-1555 (1998).

  18. S. Garde, G. Hummer, and M. E. Paulaitis, ``Free energy of hydration of a molecular ionic solute: tetramethylammonium ion'', J. Chem. Phys. 108, 1552-1561 (1998).

  19. G. Hummer, L. R. Pratt, A. E. García, S. Garde , B. J. Berne, and S. W. Rick, "Reply to comment on `Electrostatic potentials and free energies of solvation of polar and charged molecules'", 102, 3841-3843 (1998).

    1997 and before

  20. S. Garde, G. Hummer, M. E. Paulaitis, and A. E. García, ``Hydration of biological macromolecules: From small solutes to proteins and nucleic acids'', in Proceedings of the 1996 MRS Fall Meeting Symposium on Statistical Mechanics in Physics and Biology, edited by D. Wirtz, T. C. Halsey, 463, 21 (1997).

  21. S. Garde, G. Hummer, A. E. García, M. E. Paulaitis, and L. R. Pratt, ``Origin of the entropy convergence in hydrophobic hydration and protein folding'', Phys. Rev. Lett., 77, 4966-4968, (1996).

  22. S. Garde, G. Hummer, and M. E. Paulaitis, ``Hydrophobic interactions: conformational equilibria and the association of nonpolar molecules in water'', in the Faraday Discussions, 103, 125, (1996).

  23. G. Hummer, S. Garde, A. E. García, A. Pohorille, and L. R. Pratt, ``An information theory model of hydrophobic interactions'', Proc. Natl. Acad. Sci. USA., 93, 8951-8955, (1996). [A commentary on this work (Berne, ibid) was also invited by the editors of PNAS].

  24. S. Garde, G. Hummer, A. E. García, L. R. Pratt, and M. E. Paulaitis, ``Hydrophobic hydration: inhomogeneous water structure near nonpolar molecular solutes'', Physical Review E, 53, R4310-4313, (1996).

  25. M. E. Paulaitis, S. Garde, and H. S. Ashbaugh, ``The hydrophobic effect'', Current Opinion in Colloids and Interfaces, 1, 376-383, (1996).

  26. M. E. Paulaitis, H. S. Ashbaugh, and S. Garde, ``The entropy of hydration of simple hydrophobic solutes'', Biophysical Chemistry, 51, 349, (1994).