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Computing Relative Binding Affinity of Ligands to Receptor: An Effective Hybrid Single-Dual Topology Free Energy Perturbation Approach in NAMD
An effective hybrid single-dual topology protocol is designed for the calculation of relative binding affinities of small ligands to a receptor. The protocol was developed as an expansion of the NAMD molecular dynamics program, which exclusively supports a dual-topology framework for relative alchem...
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| Veröffentlicht in: | J Chem Inf Model |
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| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
2019
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7007809/ https://ncbi.nlm.nih.gov/pubmed/31411473 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.9b00362 |
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