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Calculation of the free energy of association for protein complexes
Open accessAbstract
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.
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Citations
Cited by
Anatomy of hot spots in protein interfaces
Bogan, A. A., & Thorn, K. S. (1998) · Journal of Molecular Biology · doi:10.1006/jmbi.1998.1843 · Cited by 1,988
Detecting Protein Function and Protein-Protein Interactions from Genome Sequences
Marcotte, E. M., Pellegrini, M., Ng, H.-L., Rice, D. W., Yeates, T. O., & Eisenberg, D. (1999) · Science · doi:10.1126/science.285.5428.751 · Cited by 1,670
Hot spots—A review of the protein–protein interface determinant amino‐acid residues
Moreira, I. S., Fernandes, P. A., & Ramos, M. J. (2007) · Proteins: Structure, Function, and Bioinformatics · doi:10.1002/prot.21396 · Cited by 760
Absolute Binding Free Energies: A Quantitative Approach for Their Calculation
Boresch, S., Tettinger, F., Leitgeb, M., & Karplus, M. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp0217839 · Cited by 569
Liu, S., Zhang, C., Zhou, H., & Zhou, Y. (2004) · Proteins Structure Function and Bioinformatics · doi:10.1002/prot.20019 · Cited by 193
Metadata
- Authors
- Horton, N., & Lewis, M.
- Venue
- Protein Science
- Publisher
- Wiley
- Published
- 1992-01
- Volume
- 1
- Issue
- 1
- Pages
- 169-181
- ISSN
- 0961-8368 (ISSN-L)
- 1469-896X
- OpenAlex
- W2165948287
- Cited by
- 328
- References
- 0
- FWCI
- 2.80
- Type
- journal article
- Language
- en
- Open access
- bronze
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