Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics

Efficient sampling of rare events in all-atom molecular dynamics simulations remains a challenge. Here, the authors adapt the Predictive Information Bottleneck framework to sample biomolecular structure and dynamics through iterative rounds of biased simulations and deep learning.

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Autores principales:	Yihang Wang, João Marcelo Lamim Ribeiro, Pratyush Tiwary
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/caa466098ced4ead883d94055910040d
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spelling	oai:doaj.org-article:caa466098ced4ead883d94055910040d2021-12-02T15:35:14ZPast–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics10.1038/s41467-019-11405-42041-1723https://doaj.org/article/caa466098ced4ead883d94055910040d2019-08-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-11405-4https://doaj.org/toc/2041-1723Efficient sampling of rare events in all-atom molecular dynamics simulations remains a challenge. Here, the authors adapt the Predictive Information Bottleneck framework to sample biomolecular structure and dynamics through iterative rounds of biased simulations and deep learning.Yihang WangJoão Marcelo Lamim RibeiroPratyush TiwaryNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-8 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Yihang Wang João Marcelo Lamim Ribeiro Pratyush Tiwary Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
description	Efficient sampling of rare events in all-atom molecular dynamics simulations remains a challenge. Here, the authors adapt the Predictive Information Bottleneck framework to sample biomolecular structure and dynamics through iterative rounds of biased simulations and deep learning.
format	article
author	Yihang Wang João Marcelo Lamim Ribeiro Pratyush Tiwary
author_facet	Yihang Wang João Marcelo Lamim Ribeiro Pratyush Tiwary
author_sort	Yihang Wang
title	Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
title_short	Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
title_full	Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
title_fullStr	Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
title_full_unstemmed	Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
title_sort	past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/caa466098ced4ead883d94055910040d
work_keys_str_mv	AT yihangwang pastfutureinformationbottleneckforsamplingmolecularreactioncoordinatesimultaneouslywiththermodynamicsandkinetics AT joaomarcelolamimribeiro pastfutureinformationbottleneckforsamplingmolecularreactioncoordinatesimultaneouslywiththermodynamicsandkinetics AT pratyushtiwary pastfutureinformationbottleneckforsamplingmolecularreactioncoordinatesimultaneouslywiththermodynamicsandkinetics
_version_	1718386624195198976

Past–future information bottleneck for sampling molecular reaction coordinate simultaneously with thermodynamics and kinetics

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