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

Zhifeng Kuang, Kristi M. Singh, Daniel J. Oliver, Patrick B. Dennis, Carole C. Perry and Rajesh R. Naik ()
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Zhifeng Kuang: Air Force Research Laboratory, Wright-Patterson Air Force Base
Kristi M. Singh: Air Force Research Laboratory, Wright-Patterson Air Force Base
Daniel J. Oliver: Nottingham Trent University
Patrick B. Dennis: Air Force Research Laboratory, Wright-Patterson Air Force Base
Carole C. Perry: Nottingham Trent University
Rajesh R. Naik: Air Force Research Laboratory, Wright-Patterson Air Force Base

Nature Communications, 2020, vol. 11, issue 1, 1-10

Abstract: 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.

Date: 2020
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DOI: 10.1038/s41467-020-19233-7

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