Protein–ligand binding with the coarse-grained Martini model

Computer-aided design of protein-ligand binding is important for the development of novel drugs. Here authors present an approach to use the recently re-parametrized coarse-grained Martini model to perform unbiased millisecond sampling of protein-ligand binding interactions of small drug-like molecu...

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Autores principales:	Paulo C. T. Souza, Sebastian Thallmair, Paolo Conflitti, Carlos Ramírez-Palacios, Riccardo Alessandri, Stefano Raniolo, Vittorio Limongelli, Siewert J. Marrink
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/6fb80fd1c6c248a096931d38d50177ec
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spelling	oai:doaj.org-article:6fb80fd1c6c248a096931d38d50177ec2021-12-02T16:26:32ZProtein–ligand binding with the coarse-grained Martini model10.1038/s41467-020-17437-52041-1723https://doaj.org/article/6fb80fd1c6c248a096931d38d50177ec2020-07-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-17437-5https://doaj.org/toc/2041-1723Computer-aided design of protein-ligand binding is important for the development of novel drugs. Here authors present an approach to use the recently re-parametrized coarse-grained Martini model to perform unbiased millisecond sampling of protein-ligand binding interactions of small drug-like molecules.Paulo C. T. SouzaSebastian ThallmairPaolo ConflittiCarlos Ramírez-PalaciosRiccardo AlessandriStefano RanioloVittorio LimongelliSiewert J. MarrinkNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Paulo C. T. Souza Sebastian Thallmair Paolo Conflitti Carlos Ramírez-Palacios Riccardo Alessandri Stefano Raniolo Vittorio Limongelli Siewert J. Marrink Protein–ligand binding with the coarse-grained Martini model
description	Computer-aided design of protein-ligand binding is important for the development of novel drugs. Here authors present an approach to use the recently re-parametrized coarse-grained Martini model to perform unbiased millisecond sampling of protein-ligand binding interactions of small drug-like molecules.
format	article
author	Paulo C. T. Souza Sebastian Thallmair Paolo Conflitti Carlos Ramírez-Palacios Riccardo Alessandri Stefano Raniolo Vittorio Limongelli Siewert J. Marrink
author_facet	Paulo C. T. Souza Sebastian Thallmair Paolo Conflitti Carlos Ramírez-Palacios Riccardo Alessandri Stefano Raniolo Vittorio Limongelli Siewert J. Marrink
author_sort	Paulo C. T. Souza
title	Protein–ligand binding with the coarse-grained Martini model
title_short	Protein–ligand binding with the coarse-grained Martini model
title_full	Protein–ligand binding with the coarse-grained Martini model
title_fullStr	Protein–ligand binding with the coarse-grained Martini model
title_full_unstemmed	Protein–ligand binding with the coarse-grained Martini model
title_sort	protein–ligand binding with the coarse-grained martini model
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/6fb80fd1c6c248a096931d38d50177ec
work_keys_str_mv	AT pauloctsouza proteinligandbindingwiththecoarsegrainedmartinimodel AT sebastianthallmair proteinligandbindingwiththecoarsegrainedmartinimodel AT paoloconflitti proteinligandbindingwiththecoarsegrainedmartinimodel AT carlosramirezpalacios proteinligandbindingwiththecoarsegrainedmartinimodel AT riccardoalessandri proteinligandbindingwiththecoarsegrainedmartinimodel AT stefanoraniolo proteinligandbindingwiththecoarsegrainedmartinimodel AT vittoriolimongelli proteinligandbindingwiththecoarsegrainedmartinimodel AT siewertjmarrink proteinligandbindingwiththecoarsegrainedmartinimodel
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Protein–ligand binding with the coarse-grained Martini model

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