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

    Fingerprint

    Probability distributions
    Entropy
    entropy
    estimates
    histograms
    sampling
    Ligands
    Sampling
    ligands

    ASJC Scopus subject areas

    • Computer Science Applications
    • Physical and Theoretical Chemistry

    Cite this

    Fogolari, F., Dongmo Foumthuim, C. J., Fortuna, S., Soler, M. A., Corazza, A., & Esposito, G. (2016). Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions. Journal of Chemical Theory and Computation, 12(1), 1-8. https://doi.org/10.1021/acs.jctc.5b00731

    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, F, Dongmo Foumthuim, CJ, Fortuna, S, Soler, MA, Corazza, A & Esposito, G 2016, 'Accurate Estimation of the Entropy of Rotation-Translation Probability Distributions', Journal of Chemical Theory and Computation, vol. 12, no. 1, pp. 1-8. https://doi.org/10.1021/acs.jctc.5b00731
    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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