Structural Thermodynamic Calculations Basic Results
Date: Fri Aug 19 16:19:01 2011

Accessible Surface Area (ASA)
   Species      Polar ASA (Å2)    Nonpolar ASA (Å2)
   -------      --------------    -----------------
   Free-ligand          384.86               898.58
   Bound-ligand         181.19               518.94
   Free-enzyme         5416.97              6626.79
   Bound-enzyme        5095.89              6400.44

Change in Accessible Surface Area (ASA)
   Species     Polar DASA (Å2)   Nonpolar DASA (Å2)
   -------     ---------------   ------------------
   ligand               203.67               379.63
   enzyme               321.08               226.35
   ligand+enzyme        524.75               605.99

Thermodynamic Values
   DCpbind      -0.136258  kcal/mol.K
   DHbind       -6.593606  kcal/mol
   DSbind        0.027312  kcal/mol.K
    DSsol        0.053859  kcal/mol.K
    DSrt        -0.008000  kcal/mol.K
    DSconf      -0.018547  kcal/mol.K
     DSbu->ex    0.018547  kcal/mol.K
     DSex->u     0.000000  kcal/mol.K
     DSbb        0.000000  kcal/mol.K
   -TDSbind     -8.143209  kcal/mol
   DGbind      -14.736815  kcal/mol
   Ka            6.35e+10  1/M
   Kd           1.575e-11  M