Replication Data for: Guest binding mechanism of polycyclic aromatic hydrocarbons by Au(I) metallo-tweezers revealed by computation
The dataset contains molecular dynamics, metadynamics simulation data and density functional theory calculations data for a computational study on modeling binding of polycyclic aromatic guest molecules by a metallotweezer host molecule in solution. The purpose of the dataset is for the data availab...
| Autores: | , , , , |
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| Formato: | conjunto de datos |
| Fecha de publicación: | 2026 |
| País: | España |
| Recursos: | Consorci de Serveis Universitaris de Catalunya (CSUC) |
| Repositorio: | CORA.Repositori de Dades de Recerca |
| OAI Identifier: | oai:dnet:cora.rdr____::ff31fc9ec0ee975d01328741ef19748b |
| Acesso em linha: | https://doi.org/10.34810/DATA2452 |
| Access Level: | acceso abierto |
| Palavra-chave: | Chemistry Molecular dynamics Tweezers Host-guest complex Binding |
| Resumo: | The dataset contains molecular dynamics, metadynamics simulation data and density functional theory calculations data for a computational study on modeling binding of polycyclic aromatic guest molecules by a metallotweezer host molecule in solution. The purpose of the dataset is for the data availability of the research. |
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