• Title of article

    Electrostatics and diffusion of molecules in solution: simulations with the University of Houston Brownian Dynamics program Original Research Article

  • Author/Authors

    Jeffry D. Madura، نويسنده , , James M. Briggs، نويسنده , , Amit Banerjee and Rebecca C. Wade، نويسنده , , Malcolm E. Davis، نويسنده , , Brock A. Luty، نويسنده , , Andrew Ilin، نويسنده , , Jan Antosiewicz، نويسنده , , Michael K. Gilson، نويسنده , , Babak Bagheri، نويسنده , , L.Ridgway Scott، نويسنده , , J.Andrew McCammon، نويسنده ,

  • Issue Information
    دوهفته نامه با شماره پیاپی سال 1995
  • Pages
    39
  • From page
    57
  • To page
    95
  • Abstract
    This paper is a follow-up to the initial communication (Comput. Phys. Commun. 62 (1991) 187–197) on the Brownian Dynamics/Electrostatics program UHBD developed at the University of Houston. The program is now capable of computing pKas of ionizable groups in proteins, performing Brownian dynamics simulations with a flexible substrate and target, and molecular mechanics/dynamics calculations using a continuum solvent. These new capabilities and other features are discussed along with selected applications which illustrate the capabilities of the current version of UHBD.
  • Keywords
    Brownian dynamics , Poisson-Boltzmann , electrostatics , Free energies
  • Journal title
    Computer Physics Communications
  • Serial Year
    1995
  • Journal title
    Computer Physics Communications
  • Record number

    1133893

    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=10&DC=1133893