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SIE calculations on molecular dynamics trajectories: Increasing the efficiency using systematic frame selection
End-point methods such as Linear Interaction Energy (LIE) analysis, Molecular Mechanics Generalized Born Solvent Accessible Surface (MM/GBSA) and Solvent Interaction Energy (SIE) analysis have become popular techniques to calculate the free energy associated with protein-ligand binding. Such methods...
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| Main Authors: | , |
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| Format: | Artigo |
| Language: | Inglês |
| Published: |
2011
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| Subjects: | |
| Online Access: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3212856/ https://ncbi.nlm.nih.gov/pubmed/21870864 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci200191m |
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