Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough

Using molecular dynamics based free energy simulations, we computed relative solvation free energies for pairs of N-acetyl-methylamide amino acids (Ala-Ser, Val-Thr, Phe-Tyr, Val-Ala, Thr-Ser, Phe-Ala, and Tyr-Ser) and compared the results with the relative solvation free energies of the correspondi...

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Veröffentlicht in:	The journal of physical chemistry. B 2009-07, Vol.113 (26), p.8967-8974
Hauptverfasser:	König, Gerhard, Boresch, Stefan
Format:	Artikel
Sprache:	eng
Schlagworte:	Amino Acids - chemistry B: Biophysical Chemistry Models, Molecular Molecular Conformation Solvents - chemistry Thermodynamics Water - chemistry
Online-Zugang:	Volltext
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