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Calculation of the free energy of association for protein complexes
Author(s) -
Horton Nancy,
Lewis Mitchell
Publication year - 1992
Publication title -
protein science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 3.353
H-Index - 175
eISSN - 1469-896X
pISSN - 0961-8368
DOI - 10.1002/pro.5560010117
Subject(s) - solvation , isomerization , implicit solvation , chemistry , association (psychology) , energy (signal processing) , potential energy surface , molecular dynamics , computational chemistry , entropy (arrow of time) , thermodynamics , chemical physics , solvent , molecule , physics , quantum mechanics , organic chemistry , philosophy , epistemology , catalysis
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.