Učitavanje...
Implicit ligand theory for relative binding free energies: II. An estimator based on control variates
Implicit ligand theory describes the relationship between the noncovalent binding free energy and the binding free energy between a ligand and multiple rigid receptor conformations. We have previously shown that if the receptor conformations are sampled from or reweighed to a holo ensemble, the bind...
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| Izdano u: | J Phys Commun |
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| Glavni autori: | , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2020
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8018686/ https://ncbi.nlm.nih.gov/pubmed/33817346 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1088/2399-6528/abcbac |
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