Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions

Federico Fogolari, Cedrix Jurgal Dongmo Foumthuim, Sara Fortuna, Miguel Angel Soler, Alessandra Corazza, Gennaro Esposito

Research output: Contribution to journalArticle

Abstract

The estimation of rotational and translational entropies in the context of ligand binding has been the subject of long-time investigations. The high dimensionality (six) of the problem and the limited amount of sampling often prevent the required resolution to provide accurate estimates by the histogram method. Recently, the nearest-neighbor distance method has been applied to the problem, but the solutions provided either address rotation and translation separately, therefore lacking correlations, or use a heuristic approach. Here we address rotational-translational entropy estimation in the context of nearest-neighbor-based entropy estimation, solve the problem numerically, and provide an exact and an approximate method to estimate the full rotational-translational entropy.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalJournal of Chemical Theory and Computation
Volume12
Issue number1
DOIs
StatePublished - Jan 12 2016

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Probability distributions
Entropy
entropy
estimates
histograms
sampling
Ligands
Sampling
ligands

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions. / Fogolari, Federico; Dongmo Foumthuim, Cedrix Jurgal; Fortuna, Sara; Soler, Miguel Angel; Corazza, Alessandra; Esposito, Gennaro.

In: Journal of Chemical Theory and Computation, Vol. 12, No. 1, 12.01.2016, p. 1-8.

Research output: Contribution to journalArticle

Fogolari, Federico ; Dongmo Foumthuim, Cedrix Jurgal ; Fortuna, Sara ; Soler, Miguel Angel ; Corazza, Alessandra ; Esposito, Gennaro. / Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions. In: Journal of Chemical Theory and Computation. 2016 ; Vol. 12, No. 1. pp. 1-8.
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