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60 ta ish

Ish: Rational design of ion force fields based on thermodynamic solvation properties

  1. The missing term in effective pair potentials

    Herman J. C. Berendsen, J. Raúl Grigera, Tjerk P. Straatsma

    Maqola198729 iqtibos
    ABI

  2. Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

    Tom Darden, Darrin M. York, Lee G. Pedersen

    MaqolaOchiq kirish199317 iqtibos
    ABI

  3. Comparison of simple potential functions for simulating liquid water

    William L. Jorgensen, Jayaraman Chandrasekhar, Jeffry D. Madura +2

    Maqola198312 iqtibos
    ABI

  4. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

    Jean-Paul Ryckaert, Giovanni Ciccotti, Herman J. C. Berendsen

    Maqola19779 iqtibos
    ABI

  5. AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

    David A. Pearlman, David A. Case, James W. Caldwell +6

    Maqola19955 iqtibos
    ABI

  6. Force Fields for Protein Simulations

    Jay W. Ponder, David A. Case

    Sharh maqola20035 iqtibos
    ABI

  7. The Proton's Absolute Aqueous Enthalpy and Gibbs Free Energy of Solvation from Cluster-Ion Solvation Data

    Michael Tissandier, Kenneth A. Cowen, Wan Yong Feng +5

    Maqola19984 iqtibos
    ABI

  8. Interaction Models for Water in Relation to Protein Hydration

    Herman J. C. Berendsen, J. Postma, W. F. van Gunsteren +1

    Bob19813 iqtibos
    ABI

  9. Free Energy of Ionic Hydration

    Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcı́a

    MaqolaOchiq kirish19963 iqtibos
    ABI

  10. Ion-Specific Coalescence of Bubbles in Mixed Electrolyte Solutions

    Christine L. Henry, Casuarina N. Dalton, Lehoa Scruton +1

    Maqola20063 iqtibos
    ABI

  11. Hydration free energies of monovalent ions in transferable intermolecular potential four point fluctuating charge water: An assessment of simulation methodology and force field performance and transferability

    Gregory L. Warren, Sandeep Patel

    Maqola20073 iqtibos
    ABI

  12. Recent Advances in Molecular Simulations of Ion Solvation at Liquid Interfaces

    Tsun-Mei Chang, Liem X. Dang

    Sharh maqola20052 iqtibos
    ABI

  13. Specific Ion Adsorption at Hydrophobic Solid Surfaces

    Dominik Horinek, Roland R. Netz

    Maqola20072 iqtibos
    ABI

  14. Sarlavhasiz

    Boshqa2 iqtibos
    ABI

  15. Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids

    Mika A. Kastenholz, Philippe H. Hünenberger

    Maqola20062 iqtibos
    ABI

  16. Surface potentials of aqueous electrolyte solutions

    N. L. Jarvis, M. A. Scheiman

    Maqola19682 iqtibos
    ABI

  17. Computer simulations of NaCl association in polarizable water

    David Eugene Smith, Liem X. Dang

    Maqola19942 iqtibos
    ABI

  18. The present state of affairs with Hofmeister effects

    Werner Kunz, Pierandrea Lo Nostro, Barry W. Ninham

    Maqola20042 iqtibos
    ABI

  19. Specific Ion Effects at the Air/Water Interface

    Pavel Jungwirth, Douglas J. Tobias

    Sharh maqola20052 iqtibos
    ABI

  20. Aqueous Solvation Free Energies of Ions and Ion−Water Clusters Based on an Accurate Value for the Absolute Aqueous Solvation Free Energy of the Proton

    Casey P. Kelly, Christopher J. Cramer, Donald G. Truhlar

    Maqola20062 iqtibos
    ABI

  21. Electrostatic Potentials and Free Energies of Solvation of Polar and Charged Molecules

    Gerhard Hummer, Lawrence R. Pratt, Angel E. Garcı́a +2

    MaqolaOchiq kirish19972 iqtibos
    ABI

  22. Ion-water interaction potentials derived from free energy perturbation simulations

    Johan Åqvist

    Maqola19902 iqtibos
    ABI

  23. Computational Alchemy

    T. Straatsma

    Maqola19922 iqtibos
    ABI

  24. Intermolecular Forces

    Kitob19812 iqtibos
    ABI

  25. Sarlavhasiz

    Boshqa1 iqtibos
    ABI