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Absolute Binding Free Energy Calculations Using Molecular Dynamics Simulations with Restraining Potentials
The absolute (standard) binding free energy of eight FK506-related ligands to FKBP12 is calculated using free energy perturbation molecular dynamics (FEP/MD) simulations with explicit solvent. A number of features are implemented to improve the accuracy and enhance the convergence of the calculation...
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| Hlavní autoři: | , , |
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| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
Biophysical Society
2006
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC1578458/ https://ncbi.nlm.nih.gov/pubmed/16844742 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1529/biophysj.106.084301 |
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