On the ambiguity of conformational states: A B&S-LEUS simulation study of the helical conformations of decaalanine in water

Estimating the relative stabilities of different conformational states of a (bio-)molecule using molecular dynamics simulations involves two challenging problems: the conceptual problem of how to define the states of interest and the technical problem of how to properly sample these states, along wi...

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Veröffentlicht in:	The Journal of chemical physics 2015-04, Vol.142 (16), p.165102-165102
Hauptverfasser:	Bieler, Noah S, Hünenberger, Philippe H
Format:	Artikel
Sprache:	eng
Schlagworte:	Alanine - chemistry Backbone Cartesian coordinates Free energy Hyperspheres Molecular dynamics Molecular Dynamics Simulation Oligopeptides - chemistry Protein Structure, Secondary Sampling Simulation Water - chemistry
Online-Zugang:	Volltext
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