How Accurately Do Current Force Fields Predict Experimental Peptide Conformations? An Adiabatic Free Energy Dynamics Study

The quality of classical biomolecular simulations is inevitably limited by two problems: the accuracy of the force field used and the comprehensiveness of configuration space sampling. In this work we tackle the sampling problem by carrying out driven adiabatic free energy dynamics to obtain converg...

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Veröffentlicht in:	The journal of physical chemistry. B 2014-06, Vol.118 (24), p.6539-6552
Hauptverfasser:	Tzanov, Alexandar T, Cuendet, Michel A, Tuckerman, Mark E
Format:	Artikel
Sprache:	eng
Schlagworte:	Adiabatic flow Algorithms Dipeptides - chemistry Dipeptides - metabolism Dynamics Free energy Gas phases Gases - chemistry Mathematical analysis Molecular Dynamics Simulation Peptides Populations Protein Conformation Sampling Solutions - chemistry Thermodynamics
Online-Zugang:	Volltext
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