Hello all,
For years our group has been using UHBD to calculate titration curves using the single site approximation. Under this approximation, a +1 charge is located in a particular atom of an ionizable group of a protein (for example at the C of the COOH group of an aspartate or the N of the Lysine) while all the other charges are set to zero; then, the potentials that this charge creates at the other ionizable groups in the protein are calculated via the PB equation. These are sometimes called interaction potential. The process is carried on until all the interaction potentials created by placing at +1 charge on each ionizable group of the protein have been calculated. The potentials are then used for the calculation of titration curves using one of several methodologies available.
For large proteins the use of a fine enough grid (~0.25 Ang) is not feasible because of the computational cost it represents. Even more so in the above situation in which the PBE has to be solved once for each ionizable residue in the protein. For these cases UHBD uses focusing. In essence, the PB equation is solved once using a coarse grid (~2.0 to 2.5 Ang) centered at the protein center in an initial step. In additional calculations, increasingly finer grids are placed and centered at the atom where the +1 charge was located and the PB equation is solved. This process is repeated until the finest grid is reached. The electrostatic potentials are then calculated at each atomic position in the protein including where the +1 charge is located.
We have tried to implement these algorithm in APBS without success. Here is a section of the input script for APBS for calculating the interaction potentials for the first ionizable group in a protein (this would actually corresponds to the N atom of the N-terminus):
Just in case, I am including here the UHBD script that we would use in this case:
Leonel
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Hello,
I just did. Same result: Many potentials come out as NaN.
Best,
Leonel