Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets

Kuang, Z., Singh, K.M., Oliver, D.J. ORCID: 0000-0001-7877-0900, Dennis, P.B., Perry, C.C. ORCID: 0000-0003-1517-468X and Naik, R.R., 2020. Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets. Nature Communications, 11 (1): 5517.

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Abstract

A fundamental problem in thermodynamics is the recovery of macroscopic equilibrated interaction energies from experimentally measured single-molecular interactions. The Jarzynski equality forms a theoretical basis in recovering the free energy difference between two states from exponentially averaged work performed to switch the states. In practice, the exponentially averaged work value is estimated as the mean of finite samples. Numerical simulations have shown that samples having thousands of measurements are not large enough for the mean to converge when the fluctuation of external work is above 4 kBT, which is easily observable in biomolecular interactions. We report the first example of a statistical gamma work distribution applied to single molecule pulling experiments. The Gibbs free energy of surface adsorption can be accurately evaluated even for a small sample size. The values obtained are comparable to those derived from multi-parametric surface plasmon resonance measurements and molecular dynamics simulations.

Item Type: Journal article
Publication Title: Nature Communications
Creators: Kuang, Z., Singh, K.M., Oliver, D.J., Dennis, P.B., Perry, C.C. and Naik, R.R.
Publisher: Springer Science and Business Media LLC
Date: December 2020
Volume: 11
Number: 1
Identifiers:
NumberType
10.1038/s41467-020-19233-7DOI
1385671Other
Rights: © 2020 Springer Nature Limited. Open Access. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.
Divisions: Schools > School of Science and Technology
Record created by: Linda Sullivan
Date Added: 06 Nov 2020 14:10
Last Modified: 06 Nov 2020 14:10
URI: http://irep.ntu.ac.uk/id/eprint/41543

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