Tautomer

class tautomer.Tautomer(name, site, molecule)

Tautomers share the same site and atoms

Tautomers have different charge sets for the same atoms

CalcPotentialTautomer()

Run DelPhi simulation of single site tautomer

Ensures:

self.esolvation (float): tautomer solvation energy self.p_sitpot (list): potential on site atoms

CalcPotentialTitratingMolecule()

Run DelPhi simulation of the site tautomer within the whole molecule

Ensures:

self.esolvation (float): tautomer solvation energy self.p_sitpot (list): potential on site atoms

calcBackEnergy()

Calculates background energy contribution.

calcInteractionWith(tautomer2, site_atom_list)

Calculates the interaction energy between self tautomer and tautomer2

Args:

tautomer2 (Tautomer) site_atom_list (list): atom numbers belonging to the site

calcpKint()

Calculates the pKint of the tautomer.

loadChargeSet(res_name, ref_tautomer)

Reads .st file related to Tautomer with residue name res_name

Stores charge set related to both the Tautomer and the Reference Tautomer

.st file named TYRtau1.st has charge set of TY0 and reference TY2

TYRtau2.st has charge set of TY1 and reference TY2

setDetailsFromTautomer()

Set DelPhi parameters to run a calculation of a single site tautomer.

setDetailsFromWholeMolecule()

Set DelPhi parameters to run a calculation of a whole molecule (all sites neutral, except one).