Semianalytical treatment of solvation for molecular mechanics and dynamics

Related Content

• The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born RadiiThe Journal of Physical Chemistry A

  • The GB/SA Continuum Model for Solvation. A Fast Analytical Method for the Calculation of Approximate Born Radii

    Di Qiu, Peter S. Shenkin, Frank P. Hollinger, and W. Clark Still
    The Journal of Physical Chemistry A 1997 101 (16), pp 3005–3014

    Abstract: Atomic Born radii (α) are used in the generalized Born (GB) equation to calculate approximations to the electrical polarization component (G_pol) of solvation free energy. We present here a simple analytical formula for calculating Born radii rapidly and ...

    Abstract | Full Text HTML | Hi-Res PDF
• Implicit Solvation Models:  Equilibria, Structure, Spectra, and DynamicsChemical Reviews

  • Implicit Solvation Models:  Equilibria, Structure, Spectra, and Dynamics

    Christopher J. Cramer and Donald G. Truhlar
    Chemical Reviews 1999 99 (8), pp 2161–2200
    Abstract | Full Text HTML | Hi-Res PDF
• Generalized Born Model with a Simple, Robust Molecular Volume CorrectionJournal of Chemical Theory and Computation

  • Generalized Born Model with a Simple, Robust Molecular Volume Correction

    John Mongan, Carlos Simmerling, J. Andrew McCammon, David A. Case, and Alexey Onufriev
    Journal of Chemical Theory and Computation 2007 3 (1), pp 156–169

    Abstract: Generalized Born (GB) models provide a computationally efficient means of representing the electrostatic effects of solvent and are widely used, especially in molecular dynamics (MD). A class of particularly fast GB models is based on integration over an ...

    Abstract | Full Text HTML | Hi-Res PDF

Other ACS content by these authors:

• W. Clark Still
• Anna Tempczyk
• Ronald C. Hawley
• Thomas Hendrickson