The Electrical Potential of Proteins

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.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Sep 01, 1988
Accession Number
ADA199493

Entities

People

  • Barry Honig

Organizations

  • Columbia University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Acids
  • Atmospheres
  • Biochemistry
  • Biophysics
  • Boltzmann Equation
  • Contracts
  • Electrostatics
  • Energy
  • Equations
  • Macromolecules
  • Military Research
  • Molecules
  • Mutations
  • New York
  • Nucleic Acids
  • Solvation
  • Universities

Fields of Study

  • Chemistry

Readers

  • Computational Fluid Dynamics (CFD)
  • Molecular and Cellular Biochemistry
  • Plasma Physics.