Inside Cover, Volume 34, Issue 23


Abstract

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A versatile method for calculating solvation thermodynamic quantities for molecules is developed by Yuichi Harano, Roland Roth, and Shuntaro Chiba on page 1969. The thermodynamic quantities are 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 theoretical treatment enables the solvation free energy to be calculated with high accuracy, despite the limited computational load. The method can be applied to an all-atom molecular model, allowing the stability of these molecules' structures in solution to be evaluated.

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