Accession Number:

ADA199493

Title:

The Electrical Potential of Proteins

Descriptive Note:

Annual rept. 1 Sep 1987-31 Aug 1988

Corporate Author:

COLUMBIA UNIV NEW YORK DEPT OF BIOCHEMISTRY AND MOLECULAR BIOPHYSICS

Personal Author(s):

Report Date:

1988-09-01

Pagination or Media Count:

3.0

Abstract:

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.

Subject Categories:

  • Biochemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE