2007

  1. A. Kalra,  S. Garde, and G. Hummer, "Lubrication by molecularly thin water films confined between nanostructured membranes", to be submitted (2006).
  2. M. V. Athawale and  S. Garde, "Enthalpy-entropy compensation in osmolyte efffects on hydrophobic interactions", to be submitted (2006).
  3. P. Shemella, B. Pereira, P. Van-Roey, G. Belfort, S. Garde, and S. Nayak, "Mechanism for intein C-terminal cleavage: A proposal from quantum mechanical calculations", Biophys. J., in press (2007).
  4. M. V. Athawale, G. Goel, T. Ghosh, T. M. Truskett, and S. Garde, "Effects of lengthscales and attractions on the collapse of hydrophobic polymers in water", Proc. Natl. Acad. Sci., in press, (2007).
  5. L. Yang and S. Garde, "Selective partitioning of ions into charged carbon nanotubes in water", J. Chem. Phys., in press (2007).
  6. B. Pereira, S. Jain, S, Sarupria, and S. Garde, "Pressure dependence of compressibility of a micelle and a protein: Insights from cavity formation analysis", Molecular Physics, in press (2007).

    7. 2006

  7. A. M. Tikhonov, H. Patel, S. Garde, and M. L. Schlossman, "Tail ordering due to head group hydrogen-bonding interactions in surfactant monolayers at the water-oil interface", J. Phys. Chem. B., 110, 19093-19096 (2006)
  8. S. Jain, S. Garde, and S. K. Kumar, "Do inverse Monte Carlo algorithms yield thermodynamically consistent interaction potentials", Ind. & Eng. Chem. Res., 45, 5614-5618 (2006).
  9. H. Patel, S. Garde, and E. B. Nauman, "Detailed molecular simulations to investigate multicomponent diffusion models", AIChE J., 52, 1304-1309 (2006).
  10. B. Pereira, S. Jain, and S. Garde, "Quantifying the protein core flexibility through analysis of cavity formation", J. Chem. Phys., 124, 074704 (2006).

    11. 2005

  11. H. Liu, S. Garde, and S. Kumar, "Direct determination of phase behavior of square-well fluids", J. Chem. Phys., 123, 174505 (2005).
  12. H. Patel, S. Garde, and P. Keblinski, "Thermal resistance of nanoscopic liquid-liquid interfaces: Dependence of chemistry and molecular architecture", Nanoletters, 5, 2225-2231 (2005).
  13. S. Rajamani, T. M. Truskett, and S. Garde, "Hydrophobic hydration from small to large lengthscales: Understanding and manipulating the crossover", Proc. Natl. Acad. Sci.. U.S.A., 102, 9475-9480 (2005).
  14. S. Garde, L. S. Schadler, and R. W. Siegel, "Molecularium explores the world of materials", Materials Research Society Bulletin, 30, 132-133 (2005).
  15. H. S. Ashbaugh, H. Patel, S. Kumar, and S. Garde, "Mesoscale model of polymer melt structure: Self-consistent mapping of molecular correlations to coarse-grained potentials I", J. Chem. Phys., 122, 104908-1-5 (2005).
  16. M. V. Athawale, J. S. Dordick, and S. Garde, "Osmolyte trimethylamine-N-oxide (TMAO) does not affect the strength of hydrophobic interactions: Origin of osmolyte compatibility", Biophys. J., 89, 858-866 (2005).
  17. T. Ghosh, A. Kalra, and S. Garde, "On the salt-induced stabilization of pair and many-body hydrophobic interactions", J. Phys. Chem. B, 109, 642-651 (2005).

    2004

  18. F. Xia, D. Nagrath, S. Garde, and S. M. Cramer, "Evaluation of selectivity changes in HIC systems using a preferential interaction based analysis", 87 (3), 354-363 (2004).
  19. L. Yang, J. S. Dordick, and S. Garde, "Hydration of enzyme in non-aqueous media is consistent with solvent dependence of its activity", Biophysical Journal, 87, 812-821 (2004).
  20. S. Rajamani, T. Ghosh, and S. Garde, "Size Dependent Ion Hydration, Its Asymmetry, and Convergence to Macroscopic Behavior", J. Chem. Phys., 120, 4457-4466, (2004).
  21. A. Kalra, G. Hummer, and S. Garde, "Selective Partitioning and Transport of Methane Molecules into Hydrated Carbon Nanotubes", J. Phys. Chem. B, 108, 544-549 (2004).

    22. 2003

  22. H. Patel, E. B. Nauman, and S. Garde, "Molecular Structure and Hydrophobic Solvation Thermodynamics at an Octane Water Interface", J. Chem. Phys., 119, 9199-9206 (2003).
  23. A. Kalra, S. Garde, and G. Hummer, "Osmotic water transport through carbon nanotube arrays", Proc. Natl. Acad. Sci. USA., 100, 10175-10180 (2003). (A commentary on this article was also invited by PNAS in the same issue.)
  24. C. Bystroff and S. Garde, "Helix Propensities of Short Peptides: Molecular Dynamics versus Bioinformatics", Proteins, 50, 552-562 (2003).
  25. T. Ghosh, S. Garde, and Angel E. Garcia, "Molecular Evidence for Alpha-helix Stabilization by Shielding of the Backbone Hydrogen Bonds by Side Chains", Biophysical Journal, 85, 3187-3193 (2003).
  26. T. Ghosh, Angel E. Garcia, and S. Garde, "Water-Mediated Three-Particle Hydrophobic Interactions Between Hydrophobic Solutes: Size, Pressure, and Salt Dependences", J. Phys. Chem. B, 107, 612-617 (2003).

    27. 2002

  27. S. Garde, L. Yang, J. S. Dordick, and M. E. Paulaitis, "Molecular Dynamics Simulation of C_8E_5 Micelle in Explicit Water: Structure and Hydrophobic Solvation Thermodynamics",  Molecular Physics, 100, 2299-2306 (2002).
  28. T. Ghosh, Angel E. Garcia, and S. Garde, "Enthalpy and Entropy Contributions to the Pressure Dependence of Hydrophobic Interactions", J. Chem. Phys., 116, 2480-2486 (2002).  [abstract]

    29. 2001

  29. S. Garde, G. Hummer, and R. Khare, "Effect of Chain Length on Microscopic Density Fluctuations and Solvation in Polymeric Fluids", Polymeric Materials: Science and Engineering, 85, 449 (2001).  [abstract]
  30. T. Ghosh, Angel E. Garcia, and S. Garde, "Molecular Dynamics Simulations of Pressure Effects on Hydrophobic Interactions", J. Am. Chem. Soc.,  123, 10997-11003 (2001). [abstract]
  31. 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., 105, 6380-6386 (2001). [abstract]
  32. S. Garde and H. S. Ashbaugh, "Temperature Dependence of Hydrophobic Hydration and Entropy Convergence in an Isotropic Model of Water", Journal of Chemical Physics, 115, 977-982 (2001).  [abstract]
  33. 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).  [abstract]

    34. 2000

  34. G. Hummer, A. E. García, and S. Garde, "Conformational Diffusion and helix formation kinetics", Phys. Rev. Lett., 85, 2637-2640 (2000).[abstract]
  35. G. Hummer, S. Garde, A. E. García, and L. R. Pratt, "New Perspectives on Hydrophobic Effects", Chemical Physics, 258 349-370 (2000).  [abstract]
  36. S. Garde, R. Khare, and G. Hummer, "Microscopic density fluctuations and solvation in polymeric fluids", J. Chem. Phys., 112, 1574-1578 (2000).  [abstract]

    37. 1999

  37. 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).  [abstract]
  38. 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).  [abstract]
  39. 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).  [abstract]
  40. 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).  [abstract]
  41. 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).  [abstract]

    42. 1998

  42. 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).  [abstract]
  43. G. Hummer and S. Garde, ``Cavity expulsion and weak dewetting of hydrophobic solutes in water'', Phys. Rev. Lett., 80, 4193-4196 (1998).  [abstract]
  44. 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).  [abstract]
  45. 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).  [abstract]
  46. 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'", J. Phys. Chem. B, 102, 3841-3843 (1998).  [abstract]

    47. 1997 and before

  47. 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).  [abstract]
  48. 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).  [abstract]
  49. 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).  [abstract]
  50. 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].  [abstract]
  51. 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).  [abstract]
  52. M. E. Paulaitis, S. Garde, and H. S. Ashbaugh, ``The hydrophobic effect'', Current Opinion in Colloids and Interfaces, 1, 376-383, (1996).  [abstract]
  53. M. E. Paulaitis, H. S. Ashbaugh, and S. Garde, ``The entropy of hydration of simple hydrophobic solutes'', Biophysical Chemistry, 51, 349, (1994).  [abstract]

    54. Other Articles -- News Letters etc.

  54. T. Ghosh, P. Keblinski, and S. Garde, Molecular Simulations "On The Fly", CACHE News Letter, Fall 2001. [abstract]