Huang Lab @ Jimei University

Computational Biophysics

Solvation free energy calculation


We have set up an online service that provides the calculation of solvation free Energy of a protein. The solvation energy includes polar and nonpolar interactions. The polar part elucidates the electrostatic interaction between solute and solvent, which Is the main contributor to the solvation free energy and is estimated by Generalized-Born (GB) implicit solvent model in this service. The nonpolar indicates the hydrophobic interaction between solvent and solute atoms on the surface, which can be approximated by the calculation of the solvent accessible surface area (SASA) multiplied by a constant that represents the surface tensor. Users simply provide the protein pdb ID and the server will feedback with the corresponding SASA of the molecule.



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