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On Restraints in End-Point Protein-Ligand Binding Free Energy Calculations
The impact of harmonic restraints on protein heavy atoms and ligand atoms on end-point free energy calculations is systematically characterized for 54 protein-ligand complexes. We observe that stronger restraints reduce the equilibration time and statistical inefficiency, suppress conformational sam...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7311925/ https://ncbi.nlm.nih.gov/pubmed/31821590 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26119 |
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