The role of water in host-guest interaction
Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water struc...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-01-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-020-20310-0 |
| _version_ | 1818429348622893056 |
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| author | Valerio Rizzi Luigi Bonati Narjes Ansari Michele Parrinello |
| author_facet | Valerio Rizzi Luigi Bonati Narjes Ansari Michele Parrinello |
| author_sort | Valerio Rizzi |
| collection | DOAJ |
| description | Computational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water structural changes. |
| first_indexed | 2024-12-14T15:16:05Z |
| format | Article |
| id | doaj.art-a4b07198de8a4271910537917f98b9a9 |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-12-14T15:16:05Z |
| publishDate | 2021-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-a4b07198de8a4271910537917f98b9a92022-12-21T22:56:20ZengNature PortfolioNature Communications2041-17232021-01-011211710.1038/s41467-020-20310-0The role of water in host-guest interactionValerio Rizzi0Luigi Bonati1Narjes Ansari2Michele Parrinello3Department of Chemistry and Applied Biosciences, ETH ZurichFacoltà di Informatica, Istituto di Scienze Computazionali, Università della Svizzera ItalianaDepartment of Chemistry and Applied Biosciences, ETH ZurichDepartment of Chemistry and Applied Biosciences, ETH ZurichComputational approaches to predict water’s role in host-ligand binding attract a great deal of attention. Here the authors use a metadynamics enhanced sampling method and machine learning to compute binding energies for host-guest systems from the SAMPL5 challenge and provide details of water structural changes.https://doi.org/10.1038/s41467-020-20310-0 |
| spellingShingle | Valerio Rizzi Luigi Bonati Narjes Ansari Michele Parrinello The role of water in host-guest interaction Nature Communications |
| title | The role of water in host-guest interaction |
| title_full | The role of water in host-guest interaction |
| title_fullStr | The role of water in host-guest interaction |
| title_full_unstemmed | The role of water in host-guest interaction |
| title_short | The role of water in host-guest interaction |
| title_sort | role of water in host guest interaction |
| url | https://doi.org/10.1038/s41467-020-20310-0 |
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