On the transferability of fractional contributions to the hydration free energy of amino acids

Josep M. Campanera,1,* Xavier Barril2,3 and F. Javier Luque1,*

1 Department of Physical Chemistry, Faculty of Pharmacy and Institute of Biomedicine (IBUB), University of Barcelona, Campus de l’Alimentació Torribera, Avgda. Prat de la Riba 171, 08921 Santa Coloma de Gramenet, Spain

2 Department of Physical Chemistry, Faculty of Pharmacy and Institute of Biomedicine (IBUB), University of Barcelona, Avgda. Diagonal 643, 08028 Barcelona, Spain

3 Catalan Institution for Research and Advanced Studies (ICREA), Passeig Lluís Companys 23, 08010 Barcelona, Spain

* Send correspondence to: campanera @ ub.edu (JMC), fjluque @ ub.edu (FJL)

Table S1. Per residue contributions to the hydration free energy of pentapeptides derived from the conformation-weighted fractional hydration approach and from MM/GBSA and MM/PBSA calculations.

Peptide / Fractional
scheme / MM/GBSA / MM/PBSA
-sheet
1R6J
Val / -3.9 / -4.7 / -4.3
Thr / -8.6 / -11.7 / -12.1
Ile / -3.9 / -4.0 / -3.5
Thr / -8.7 / -11.4 / -11.8
Ile / -3.5 / -5.4 / -5.3
3PUC
Thr / -8.4 / -13.3 / -13.2
Ala / -5.3 / -4.5 / -4.1
Ile / -3.8 / -4.6 / -4.4
Trp / -10.3 / -11.0 / -10.0
Thr / -8.6 / -15.0 / -15.6
-helix
1SPF
Ile / -3.8 / -4.3 / -3.3
Val / -3.9 / -5.7 / -4.9
Gly / -7.2 / -8.5 / -7.8
Ala / -7.1 / -6.6 / -6.1
Leu / -6.2 / -5.7 / -5.2
2P5K
Gln / -13.5 / -18.4 / -16.6
Ala / -4.6 / -5.6 / -5.0
Thr / -10.1 / -11.5 / -11.7
Val / -6.4 / -5.8 / -5.6
Ser / -10.4 / -14.7 / -14.6

Figure S1. Representation of theper residue contributions to the hydration free energy of pentapeptides derived from MM/GBSA and MM/PBSA calculations versus the conformation-weighted fractional hydration values.

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