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Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level
In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa‐acid deep‐c...
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| Udgivet i: | J Comput Chem |
|---|---|
| Main Authors: | , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
John Wiley and Sons Inc.
2016
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5074236/ https://ncbi.nlm.nih.gov/pubmed/27117350 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24375 |
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