title: Quantification of Entropy-Loss in Replica-Averaged Modeling.
abstract: Averaging across multiple replicas provides a straightforward and rigorous approach to employ averaged experimental data as restraints in molecular simulations. One significant practical obstacle is to optimally choose the number of replicas, N. Here, we describe a statistical method to estimate the intrinsic entropy-loss associated with modeling some data using N replicas, from an unbiased simulation. We discuss how having such a measure at hand may be used to assess N optimally.
authors.affiliation: Institute for Research in Biomedicine , Via Vincenzo Vela 6, CH-6500 Bellinzona, Ticino, Switzerland.|Laboratory of Physical Chemistry, Swiss Federal Institute of Technology, ETH-Hönggerberg , Vladimir-Prelog-Weg 2, CH-8093 Zürich, Zürich, Switzerland.
authors.forename: Simon
authors.initials: S
authors.lastname: Olsson
authors.affiliation: Institute for Research in Biomedicine , Via Vincenzo Vela 6, CH-6500 Bellinzona, Ticino, Switzerland.|Department of Chemistry, University of Cambridge , Cambridge, CB2 1EW United Kingdom.
authors.forename: Andrea
authors.initials: A
authors.lastname: Cavalli
mesh_terms: D019277:Entropy; D015233:Models, Statistical; D056004:Molecular Dynamics Simulation