Quantification of Entropy-Loss in Replica-Averaged Modeling

J Chem Theory Comput. 2015 Sep 8;11(9):3973-7. doi: 10.1021/acs.jctc.5b00579. Epub 2015 Aug 19.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Entropy*
  • Models, Statistical*
  • Molecular Dynamics Simulation*