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Limits of Free Energy Computation for Protein-Ligand Interactions

A detailed error analysis is presented for the computation of protein-ligand interaction energies. In particular, we show that it is probable that even highly accurate computed binding free energies have errors that represent a large percentage of the target free energies of binding. This is due to...

पूर्ण विवरण

में बचाया:
ग्रंथसूची विवरण
मुख्य लेखक: Merz, Kenneth M.
स्वरूप: Artigo
भाषा:Inglês
प्रकाशित: 2010
विषय:
ऑनलाइन पहुंच:https://ncbi.nlm.nih.gov/pmc/articles/PMC2866028/
https://ncbi.nlm.nih.gov/pubmed/20467461
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100102q
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