Automated optimization of force field parameters against ensemble-averaged measurements with Bayesian Inference of Conformational Populations

Accurate force fields are essential for reliable molecular simulations. These models are refined against quantum mechanical calculations and experimental measurements, which are subject to random and systematic errors. Bayesian Inference of Conformational Populations (BICePs) is a reweighting algori...

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Bibliographische Detailangaben

Hauptverfasser:	Raddi, Robert M, Voelz, Vincent A
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Biological Physics Physics - Chemical Physics
Online-Zugang:	Volltext bestellen
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