Absolute binding free energies for octa-acids and guests in SAMPL5: Evaluating binding free energies for octa-acid and guest complexes in the SAMPL5 blind challenge

As part of the SAMPL5 blind prediction challenge, we calculate the absolute binding free energies of six guest molecules to an octa-acid (OAH) and to a methylated octa-acid (OAMe). We use the double decoupling method via thermodynamic integration (TI) or Hamiltonian replica exchange in connection wi...

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Gepubliceerd in:J Comput Aided Mol Des
Hoofdauteurs: Tofoleanu, Florentina, Lee, Juyong, Pickard, Frank C., König, Gerhard, Huang, Jing, Baek, Minkyung, Seok, Chaok, Brooks, Bernard R.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: 2016
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Article
Online toegang:https://ncbi.nlm.nih.gov/pmc/articles/PMC6472255/
https://ncbi.nlm.nih.gov/pubmed/27696242
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9965-5
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