Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches Article Swipe
Vytautas Gapsys
,
Ahmet Yıldırım
,
Matteo Aldeghi
,
Yuriy Khalak
,
David van der Spoel
,
Bert L. de Groot
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1038/s42004-021-00498-y
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.1038/s42004-021-00498-y
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1038/s42004-021-00498-y
- https://www.nature.com/articles/s42004-021-00498-y.pdf
- OA Status
- gold
- Cited By
- 121
- References
- 62
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3163631242
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
-
https://openalex.org/W3163631242Canonical identifier for this work in OpenAlex
- DOI
-
https://doi.org/10.1038/s42004-021-00498-yDigital Object Identifier
- Title
-
Accurate absolute free energies for ligand–protein binding based on non-equilibrium approachesWork title
- Type
-
articleOpenAlex work type
- Language
-
enPrimary language
- Publication year
-
2021Year of publication
- Publication date
-
2021-05-11Full publication date if available
- Authors
-
Vytautas Gapsys, Ahmet Yıldırım, Matteo Aldeghi, Yuriy Khalak, David van der Spoel, Bert L. de GrootList of authors in order
- Landing page
-
https://doi.org/10.1038/s42004-021-00498-yPublisher landing page
- PDF URL
-
https://www.nature.com/articles/s42004-021-00498-y.pdfDirect link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
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https://www.nature.com/articles/s42004-021-00498-y.pdfDirect OA link when available
- Concepts
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Free energy perturbation, Statistical physics, Hamiltonian (control theory), Chemistry, Equilibrium thermodynamics, Replica, Molecular dynamics, Physics, Thermodynamic equilibrium, Computational chemistry, Thermodynamics, Mathematical optimization, Mathematics, Art, Visual artsTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
121Total citation count in OpenAlex
- Citations by year (recent)
-
2025: 18, 2024: 25, 2023: 33, 2022: 32, 2021: 12Per-year citation counts (last 5 years)
- References (count)
-
62Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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