Protein/Ligand Binding Free Energies Calculated with Quantum Mechanics/Molecular Mechanics

The calculation of binding affinities for flexible ligands has hitherto required the availability of reliable molecular mechanics parameters for the ligands, a restriction that can in principle be lifted by using a mixed quantum mechanics/molecular mechanics (QM/MM) representation in which the ligan...

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Veröffentlicht in:	The journal of physical chemistry. B 2005-05, Vol.109 (20), p.10474-10483
Hauptverfasser:	Gräter, Frauke, Schwarzl, Sonja M, Dejaegere, Annick, Fischer, Stefan, Smith, Jeremy C
Format:	Artikel
Sprache:	eng
Schlagworte:	Ligands Models, Molecular Protein Binding Quantum Theory
Online-Zugang:	Volltext
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