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CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application
Advanced free energy perturbation molecular dynamics (FEP/MD) simulation methods are available to accurately calculate absolute binding free energies of protein-ligand complexes. However, these methods rely on several sophisticated command scripts implementing various biasing energy restraints to en...
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| Main Authors: | , , , , |
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| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2012
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| Fag: | |
| Online adgang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3557591/ https://ncbi.nlm.nih.gov/pubmed/23205773 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci300505n |
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