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Calculations of electrostatic interactions in biological systems and in solutions

Published online by Cambridge University Press:  17 March 2009

Arieh Warshel  and
Stephen T. Russell
Arieh Warshel
Affiliation:
Department of Chemistry, University of Southern California, Los Angeles, California 90007
Stephen T. Russell
Affiliation:
Department of Chemistry, University of Southern California, Los Angeles, California 90007
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Correlating the structure and action of biological molecules requires knowledge of the corresponding relation between structure and energy. Probably the most important factors in such a structure– energy correlation are associated with electrostatic interactions. Thus the key requirement for quantative understanding of the action of biological molecules is the ability to correlate electrostatic interactions with structural information. To appreciate this point it is useful to compare the electrostatic energy of a charged amino acid in a polar solvent to the corresponding van der Waals energy. The electrostatic free energy, ΔGel, can be approximated (as will be shown in Section II) by the Born formula (ΔGel = –(166Q2/ā) (I – I/E)). Where ΔGel is given in kcal/mol, Qis the charge of the given group, in units of electron charge, āis the effective radius of the group, and E is the dielectric constant of the solvent. With an effective radius of charged amino acids of approximately 2 Å, Born's formula gives about – 80 kcal/mol for their energy in polar solvents where E is larger than 10. This energy is two orders of magnitude larger than the van der Waals interaction of such groups and their surroundings.

Type
Research Article
Information
Quarterly Reviews of Biophysics , Volume 17 , Issue 3 , August 1984 , pp. 283 - 422
Copyright
Copyright © Cambridge University Press 1984

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