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

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

Measuring interaction energies from experimentally measured single-molecular interactions is challenging. Here, the authors report a gamma work distribution applied to single molecule pulling events for estimating peptide absorption free energy.

Bibliographic Details
Main Authors: Zhifeng Kuang, Kristi M. Singh, Daniel J. Oliver, Patrick B. Dennis, Carole C. Perry, Rajesh R. Naik
Format: Article
Language:English
Published: Nature Publishing Group 2020-11-01
Series:Nature Communications
Online Access:https://doi.org/10.1038/s41467-020-19233-7
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spelling doaj-b565463dfbba4451935de502f02a04b82021-05-11T08:06:24ZengNature Publishing GroupNature Communications2041-17232020-11-0111111010.1038/s41467-020-19233-7Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data setsZhifeng Kuang0Kristi M. Singh1Daniel J. Oliver2Patrick B. Dennis3Carole C. Perry4Rajesh R. Naik5Air Force Research Laboratory, Wright-Patterson Air Force BaseAir Force Research Laboratory, Wright-Patterson Air Force BaseBiomolecular and Materials Interface Research Group, Interdisciplinary Biomedical Research Centre, School of Science and Technology, Nottingham Trent UniversityAir Force Research Laboratory, Wright-Patterson Air Force BaseBiomolecular and Materials Interface Research Group, Interdisciplinary Biomedical Research Centre, School of Science and Technology, Nottingham Trent UniversityAir Force Research Laboratory, Wright-Patterson Air Force BaseMeasuring interaction energies from experimentally measured single-molecular interactions is challenging. Here, the authors report a gamma work distribution applied to single molecule pulling events for estimating peptide absorption free energy.https://doi.org/10.1038/s41467-020-19233-7
collection DOAJ
language English
format Article
sources DOAJ
author Zhifeng Kuang
Kristi M. Singh
Daniel J. Oliver
Patrick B. Dennis
Carole C. Perry
Rajesh R. Naik
spellingShingle Zhifeng Kuang
Kristi M. Singh
Daniel J. Oliver
Patrick B. Dennis
Carole C. Perry
Rajesh R. Naik
Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets
Nature Communications
author_facet Zhifeng Kuang
Kristi M. Singh
Daniel J. Oliver
Patrick B. Dennis
Carole C. Perry
Rajesh R. Naik
author_sort Zhifeng Kuang
title Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets
title_short Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets
title_full Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets
title_fullStr Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets
title_full_unstemmed Gamma estimator of Jarzynski equality for recovering binding energies from noisy dynamic data sets
title_sort gamma estimator of jarzynski equality for recovering binding energies from noisy dynamic data sets
publisher Nature Publishing Group
series Nature Communications
issn 2041-1723
publishDate 2020-11-01
description Measuring interaction energies from experimentally measured single-molecular interactions is challenging. Here, the authors report a gamma work distribution applied to single molecule pulling events for estimating peptide absorption free energy.
url https://doi.org/10.1038/s41467-020-19233-7
work_keys_str_mv AT zhifengkuang gammaestimatorofjarzynskiequalityforrecoveringbindingenergiesfromnoisydynamicdatasets
AT kristimsingh gammaestimatorofjarzynskiequalityforrecoveringbindingenergiesfromnoisydynamicdatasets
AT danieljoliver gammaestimatorofjarzynskiequalityforrecoveringbindingenergiesfromnoisydynamicdatasets
AT patrickbdennis gammaestimatorofjarzynskiequalityforrecoveringbindingenergiesfromnoisydynamicdatasets
AT carolecperry gammaestimatorofjarzynskiequalityforrecoveringbindingenergiesfromnoisydynamicdatasets
AT rajeshrnaik gammaestimatorofjarzynskiequalityforrecoveringbindingenergiesfromnoisydynamicdatasets
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