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Tag nonpolar [26 articles]

Recent papers classified by the tag nonpolar.
  • Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry
    J. Med. Chem. (24 January 2008)
    by Anthony Nicholls, David L Mobley, Peter J Guthrie, John D Chodera, Vijay S Pande
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-03-26 11:40:27 as read along with 2 people and 1 group dmobley middledomain baker-group
  • Self-Consistent-Field Calculation of Pauli Repulsion and Dispersion Contributions to the Solvation Free Energy in the Polarizable Continuum Model
    J. Phys. Chem. B, Vol. 101, No. 6. (6 February 1997), pp. 1051-1057.
    by C Amovilli, B Mennucci
    posted to solvation quantum_mechanics nonpolar by sobolevnrm on 2008-06-29 21:17:39 as read along with 1 group baker-group
  • Solvent reaction field potential inside an uncharged globular protein: A bridge between implicit and explicit solvent models?
    The Journal of Chemical Physics, Vol. 127, No. 15. (2007), 155101.
    by DS Cerutti, NA Baker, JA Mccammon
    posted to electrostatics molecular_simulation nonpolar solvation by sobolevnrm on 2007-10-16 12:13:55 as read along with 1 person and 1 group onufriev baker-group
  • The generalized Born/volume integral implicit solvent model: Estimation of the free energy of hydration using London dispersion instead of atomic surface area
    Journal of Computational Chemistry, Vol. 9999, No. 9999. (2008), NA.
    by Paul Labute
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-04-03 12:03:38 as read along with 4 people and 1 group dmobley RamuAnandakrishnan middledomain sunhwan baker-group
  • Hydration free energy of a Model Lennard-Jones solute particle: Microscopic Monte Carlo simulation studies, and interpretation based on mesoscopic models
    The Journal of Chemical Physics, Vol. 128, No. 6. (2008)
    by Magdalena Gruziel, Witold R Rudnicki, Bogdan Lesyng
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-03-05 12:24:15 as read along with 1 group baker-group
  • Hydrophobic interactions between methane and a nanoscopic pocket: Three dimensional distribution of potential of mean force revealed by computer simulations
    The Journal of Chemical Physics, Vol. 128, No. 12. (2008)
    by Piotr Setny
    posted to solvation nonpolar by sobolevnrm on 2008-05-06 11:13:03 as read along with 1 group baker-group
  • Recent advances in implicit solvent-based methods for biomolecular simulations
    Current Opinion in Structural Biology, Vol. In Press, Corrected Proof
    by Jianhan Chen, Brooks, Jana Khandogin
    posted to electrostatics nonpolar pka solvation by sobolevnrm on 2008-04-15 11:47:07 as read along with 1 person and 1 group choonpeng baker-group
  • Fortran codes for the correlation functions of hard sphere fluids
    Molecular Physics, Vol. 106, No. 1. (2008), pp. 3-7.
    by WR Smith, DJ Henderson, PJ Leonard, JA Barker, EW Grundke
    posted to nonpolar solvation statistical_mechanics teaching by sobolevnrm on 2008-04-17 11:49:58 as read along with 1 group baker-group
  • Continuum Solvent Modeling of Nonpolar Solvation: Improvement by Separating Surface Area Dependent Cavity and Dispersion Contributions
    J. Phys. Chem. A, Vol. 107, No. 16. (24 April 2003), pp. 3000-3004.
    by M Zacharias
    posted to nonpolar solvation by sobolevnrm on 2008-01-11 12:52:09 as read along with 1 person and 1 group dmobley baker-group
  • Surface tension of normal and branched alkanes
    Molecular Physics, Vol. 105, No. 23. (2007), pp. 3155-3163.
    by Ahmed E Ismail, Mesfin Tsige, Pieter J In, Gary S Grest
    posted to molecular_simulation nonpolar solvation by sobolevnrm on 2008-01-07 12:20:36 as read along with 1 group baker-group
  • Accurate and Efficient Corrections for Missing Dispersion Interactions in Molecular Simulations
    J. Phys. Chem. B (19 October 2007)
    by MR Shirts, DL Mobley, JD Chodera, VS Pande
    posted to molecular_dynamics molecular_simulation nonpolar solvation by sobolevnrm on 2007-11-06 12:41:10 as read along with 1 group baker-group
  • Effects of solute--solvent attractive forces on hydrophobic correlations
    The Journal of Chemical Physics, Vol. 73, No. 7. (1980), pp. 3434-3441.
    by Lawrence R Pratt, David Chandler
    posted to statistical_mechanics solvation nonpolar by sobolevnrm on 2008-02-11 12:37:16 as read along with 1 group baker-group
  • The Role of Solvent Fluctuations in Hydrophobic Assembly
    J. Phys. Chem. B (30 January 2008)
    by AP Willard, D Chandler
    posted to nonpolar solvation by sobolevnrm on 2008-02-27 12:35:01 as read along with 1 person and 1 group mikaellund baker-group
  • Observation of Immobilized Water Molecules around Hydrophobic Groups
    Physical Review Letters, Vol. 99, No. 14. (2007)
    by YLA Rezus, HJ Bakker
    posted to experimental_methodology nonpolar solvation by sobolevnrm on 2007-10-24 13:31:37 as read along with 3 people and 1 group dchen Cristiano Diego_Prada baker-group
  • How Hydrophobic Buckminsterfullerene Affects Surrounding Water Structure
    J. Phys. Chem. B (15 February 2008)
    by DR Weiss, TM Raschke, M Levitt
    posted to nonpolar solvation by sobolevnrm on 2008-03-12 11:12:43 as read along with 2 people and 1 group dmobley middledomain baker-group
  • Implicit Nonpolar Solvent Models
    J. Phys. Chem. B (5 October 2007)
    by C Tan, YH Tan, R Luo
    posted to nonpolar solvation by sobolevnrm on 2007-10-15 12:33:11 as read along with 1 person and 1 group dmobley baker-group
  • Molecular Dynamics of a Protein Surface: Ion-Residues Interactions
    Biophys. J., Vol. 89, No. 2. (1 August 2005), pp. 768-781.
    by Ran Friedman, Esther Nachliel, Menachem Gutman
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-04-16 20:50:01 as read along with 1 person and 1 group softsimu baker-group
  • Hydrophobicity of protein surfaces: Separating geometry from chemistry
    Proceedings of the National Academy of Sciences, Vol. 105, No. 7. (19 February 2008), pp. 2274-2279.
    by Nicolas Giovambattista, Carlos F Lopez, Peter J Rossky, Pablo G Debenedetti
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-03-13 11:36:43 as read along with 1 group baker-group
  • Molecular Hydrophobic Attraction and Ion-Specific Effects Studied by Molecular Dynamics
    Langmuir, Vol. 24, No. 4. (19 February 2008), pp. 1271-1283.
    by D Horinek, A Serr, DJ Bonthuis, M Bostrom, W Kunz, RR Netz
    posted to electrostatics molecular_simulation nonpolar solvation by sobolevnrm on 2008-02-25 12:43:52 as read along with 1 person and 1 group mikaellund baker-group
  • Specific Ion Binding to Macromolecules: Effects of Hydrophobicity and Ion Pairing
    Langmuir (23 February 2008)
    by M Lund, R Vacha, P Jungwirth
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-03-28 10:48:29 as read along with 1 person and 1 group mikaellund baker-group
  • Hydrophobicity regained
    Protein Sci, Vol. 6, No. 6. (1 June 1997), pp. 1302-1307.
    by PA Karplus
    posted to electrostatics experimental_methodology nonpolar solvation by sobolevnrm on 2008-01-03 12:41:56 as read along with 1 person and 1 group paulschlesinger baker-group
  • Treating Entropy and Conformational Changes in Implicit Solvent Simulations of Small Molecules
    J. Phys. Chem. B, Vol. 112, No. 3. (24 January 2008), pp. 938-946.
    by DL Mobley, KA Dill, JD Chodera
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-02-09 23:27:43 as read along with 1 group baker-group
  • Application of Ewald summations to long-range dispersion forces
    The Journal of Chemical Physics, Vol. 127, No. 14. (2007)
    by Pieter, Ahmed E Ismail, Gary S Grest
    posted to molecular_dynamics molecular_simulation nonpolar by sobolevnrm on 2007-10-30 11:36:05 as read along with 1 group baker-group
  • Scaling of Hydrophobic Solvation Free Energies
    J. Phys. Chem. B, Vol. 105, No. 28. (19 July 2001), pp. 6704-6709.
    by DM Huang, PL Geissler, D Chandler
    posted to statistical_mechanics solvation nonpolar by sobolevnrm on 2008-06-30 12:07:43 as read along with 1 group baker-group
  • Cavitation Free Energy for Organic Molecules Having Various Sizes and Shapes
    J. Phys. Chem. B (20 November 2007)
    by FV Grigoriev, MV Basilevsky, SN Gabin, AN Romanov, VB Sulimov
    posted to nonpolar solvation by sobolevnrm on 2007-12-21 12:25:29 as read along with 1 person and 1 group dmobley baker-group
  • Hydration of a hydrophobic cavity and its functional role: A simulation study of human interleukin-1?
    Proteins: Structure, Function, and Bioinformatics, Vol. 67, No. 4. (2007), pp. 868-885.
    by Sandeep Somani, Choon-Peng Chng, Chandra S Verma
    posted to electrostatics nonpolar solvation by sobolevnrm on 2008-04-17 19:03:17 as read along with 1 person and 1 group choonpeng baker-group
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