an analytical generalized Born method with r6 integration

The GBr6 program calculates the electrostatic solvation free energy based on a Generalized Born (GB) method. The GB model provides a way to efficiently treat electrostatics of biomolecules by approximating the solvent as a continuum dielectric medium. GBr6 accurately reproduces the solvation energy calculated by the Poisson-Boltzmann (PB) equation. The formulation of GB is well known; more about this model is explained in J. Phys. Chem. B 111, 3055-3061 (2007). We have developed an accurate MM/GB method for protein binding and folding free energy calculations using GBr6 [ J. Chem. Theory Comput. 4, 1733-1744 (2008) ].

GBr6 features:
Click here to download GBr6 from sourceforge

A text documentation is available here.

Reference: J. Phys. Chem. B 111, 3055-3061 (2007).
GBr6: A Parameterization-Free, Accurate, Analytical Generalized Born Method
Authors: Harianto Tjong and Huan-Xiang Zhou
Supported in part by NIH Grant GM058187
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