Format

Send to

Choose Destination
Protein Sci. 1992 Jan;1(1):169-81.

Calculation of the free energy of association for protein complexes.

Author information

1
Department of Biochemistry and Biophysics, University of Pennsylvania School of Medicine, Philadelphia 19104.

Abstract

We have developed a method for calculating the association energy of quaternary complexes starting from their atomic coordinates. The association energy is described as the sum of two solvation terms and an energy term to account for the loss of translational and rotational entropy. The calculated solvation energy, using atomic solvation parameters and the solvent accessible surface areas, has a correlation of 96% with experimentally determined values. We have applied this methodology to examine intermediates in viral assembly and to assess the contribution isomerization makes to the association energy of molecular complexes. In addition, we have shown that the calculated association can be used as a predictive tool for analyzing modeled molecular complexes.

PMID:
1339024
PMCID:
PMC2142085
DOI:
10.1002/pro.5560010117
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for Wiley Icon for PubMed Central
Loading ...
Support Center