M. Kinoshita et al., Improvement of the reference interaction site model theory for calculatingthe partial molar volume of amino acids and polypeptides., CHEM P LETT, 348(3-4), 2001, pp. 337-342
We propose a simple, efficient bridge correction of the one-dimensional ref
erence interaction site model (1D-RISM) theory. By combining the modified R
ISM method with the Kirkwood-Buff theory, the partial molar volume (PMV) is
calculated for the 20 amino acids and for oligopeptides of glutamic. acids
in extended and oc-helix conformations. The bridge correction drastically
improves agreement between the calculated values and the experimental data.
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