Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
Comparative Study
. 1992 Jan;1(1):169-81.
doi: 10.1002/pro.5560010117.

Calculation of the free energy of association for protein complexes

N Horton  1 , M Lewis
Affiliations
Free PMC article
Comparative Study

Calculation of the free energy of association for protein complexes

N Horton et al. Protein Sci. 1992 Jan.
Free PMC article

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.

PubMed Disclaimer

References

    1. Biochemistry. 1972 Oct 24;11(22):4013-6 - PubMed
    1. Adv Protein Chem. 1959;14:1-63 - PubMed
    1. Biochemistry. 1972 Aug 1;11(16):2967-77 - PubMed
    1. J Mol Biol. 1971 Feb 14;55(3):379-400 - PubMed
    1. Science. 1968 Nov 8;162(3854):695-7 - PubMed

Publication types