Adaptive steered molecular dynamics: Validation of the selection criterion and benchmarking energetics in vacuum

The potential of mean force (PMF) for stretching decaalanine in vacuum was determined earlier by Park and Schulten [ J. Chem. Phys. 120 , 5946 ( 2004 )] in a landmark article demonstrating the efficacy of combining steered molecular dynamics and Jarzynski's nonequilibrium relation. In this stud...

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Veröffentlicht in:	The Journal of chemical physics 2012-06, Vol.136 (21), p.215104-215104-11
Hauptverfasser:	Ozer, Gungor, Quirk, Stephen, Hernandez, Rigoberto
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine - chemistry Molecular Dynamics Simulation Oligopeptides - chemistry Vacuum
Online-Zugang:	Volltext
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