A morphometric approach for the accurate solvation thermodynamics of proteins and ligands. Issue 23 (18th June 2013)

• Record Type: Journal Article
• Authors: Harano, Yuichi; Roth, Roland; Chiba, Shuntaro
• Is Part Of: Journal of computational chemistry. Volume 34:Issue 23(2013)
• Page Start: 1969
• Page End: 1974
• Publication Date: 2013-06-18
• Subjects: Chemistry -- Data processing -- Periodicals; 542.85
• DOI: 10.1002/jcc.23348
• Languages: English
• ISSNs: 0192-8651

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>We have developed a versatile method for calculating solvation thermodynamic quantities for molecules, starting from their atomic coordinates. The contribution of each atom to the thermodynamic quantities is estimated as a linear combination of four fundamental geometric measures of the atomic species, which are defined by Hadwiger's theorem, and the coefficients reflecting their solvation properties. This treatment enables us to calculate the solvation free energy with high accuracy despite of the limited computational load. The method can readily be applied to macromolecules in an all‐atom molecular model, allowing the stability of these molecules' structures in solution to be evaluated. © 2013 Wiley Periodicals, Inc.</p> </abstract>