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Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies
[Image: see text] Calculating absolute binding free energies is challenging and important. In this paper, we test some recently developed metadynamics-based methods and develop a new combination with a Hamiltonian replica-exchange approach. The methods were tested on 18 chemically diverse ligands wi...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2020
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7467642/ https://ncbi.nlm.nih.gov/pubmed/32427471 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00075 |
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