A Caltech Library Service

Solvation Energy Contributions to Binding Energies

Eisenberg, D. and Wesson, M. and Goodsell, D. and Wilcox, W. and Gribskov, M. and Altschuh, D. and Rees, D. C. (1987) Solvation Energy Contributions to Binding Energies. In: Protein structure, folding, and design 2. Liss , New York, NY, pp. 203-213. ISBN 9780845126684.

Full text is not posted in this repository.

Use this Persistent URL to link to this item:


Binding affinities for the association of protein chains, and for the association of a drug to DNA, are examined with atomic salvation parameters (ASPs). ASPs permit an estimate of the solvation free energy of binding in aqueous solution, starting from known atomic coordinates. ASPs are semiempirical coefficients, giving the free energy change per unit surface area for the transfer of each type of chemical group from a relatively apolar environment, such as the interior of a protein, to the aqueous surface. For this estimate of free energy, the accessible surface area of an atomic group is computed, first for the free ligand and macromolecule, and then for the complex. The change in surface area is multiplied by the ASP for the group and summed with terms for all other groups to give the standard free energy change. Tests of the procedure are described for: (a) The tetramerization of melittin; (b) The formation of a DNA-drug complex; (c) The polymerization of tobacco mosaic protein subunits; and (d) The rotational isomerization of butane.

Item Type:Book Section
Rees, D. C.0000-0003-4073-1185
Additional Information:© 1987 Alan R. Liss, Inc. This work supported by NSF CHE 8509657. We thank Drs. TC Terwilliger, A Bloomer, A Klug, ML Kopka, and RE Dickerson for use of atomic coordinates that they determined.
Funding AgencyGrant Number
NSFCHE 8509657
Record Number:CaltechAUTHORS:20150209-103752426
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:54546
Deposited By: SWORD User
Deposited On:10 Feb 2015 05:22
Last Modified:03 Oct 2019 07:58

Repository Staff Only: item control page