Abstract
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.
Keywords
SolvationIsomerizationImplicit solvationChemistryAssociation (psychology)Energy (signal processing)Potential energy surfaceMolecular dynamicsComputational chemistryEntropy (arrow of time)ThermodynamicsChemical physicsSolventMoleculePhysicsQuantum mechanicsOrganic chemistry
Affiliated Institutions
Related Publications
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and pos...
Energy and energy derivatives for molecular solutes: Perspectives of application to hybrid quantum and molecular methods
We examine the state of the art of the solvation procedure called the polarizable continuum model (PCM), focusing our attention on the basic properties: energy of the solute, so...
Dissecting protein–protein recognition sites
Abstract The recognition sites in 70 pairwise protein–protein complexes of known three‐dimensional structure are dissected in a set of surface patches by clustering atoms at the...
CHARMM fluctuating charge force field for proteins: II Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
Abstract A fluctuating charge (FQ) force field is applied to molecular dynamics simulations for six small proteins in explicit polarizable solvent represented by the TIP4P‐FQ po...
Analytical first and second energy derivatives of the generalized conductorlike screening model for free energy of solvation
We present analytical expressions for the first and second energy derivatives of our recently proposed generalized conductorlike screening model (GCOSMO) for free energy of solv...
Publication Info
- Year
- 1992
- Type
- article
- Volume
- 1
- Issue
- 1
- Pages
- 169-181
- Citations
- 329
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
329
OpenAlex
Cite This
Nancy C. Horton,
Mitchell Lewis
(1992).
Calculation of the free energy of association for protein complexes.
Protein Science
, 1
(1)
, 169-181.
https://doi.org/10.1002/pro.5560010117
Identifiers
- DOI
- 10.1002/pro.5560010117