Mapping the Backbone Dihedral Free-Energy Surfaces in Small Peptides in Solution Using Adiabatic Free-Energy Dynamics

Ramachandran surfaces for the alanine di- and tripeptides in gas phase and solution are mapped out using the recently introduced adiabatic free-energy dynamics (AFED) approach introduced by Rosso et al. (J. Chem. Phys. 2002, 116, 4389) as applied to the CHARMM22 force field. It is shown that complet...

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Veröffentlicht in:	The journal of physical chemistry. B 2005-03, Vol.109 (9), p.4162-4167
Hauptverfasser:	Rosso, Lula, Abrams, Jerry B, Tuckerman, Mark E
Format:	Artikel
Sprache:	eng
Schlagworte:	Peptides - chemistry Thermodynamics
Online-Zugang:	Volltext
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