The Electrical Potential of Proteins
Annual rept. 1 Sep 1987-31 Aug 1988
COLUMBIA UNIV NEW YORK DEPT OF BIOCHEMISTRY AND MOLECULAR BIOPHYSICS
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Our efforts in the past year were devoted to improving our electrostatics methodology and to applying our program, DelPhi, to a new set of problems. The program has been extended so that it can now treat the non-linear Poisson-Boltzmann equation and, in addition, we have found a way to extract electrostatic contributions to solvation energies from the potentials that are calculated. We have used these two developments in the calculation of the solvation energies of small charged molecules and in the numerical description of the ion atmosphere around DNA. In another application we have calculated the ionic strength dependence of pK changes induced in the active site of the protein subtilisin from point mutations in distal charged residues.