Absolute binding free energy calculations of CBClip host–guest systems in the SAMPL5 blind challenge

Herein, we report the absolute binding free energy calculations of CBClip complexes in the SAMPL5 blind challenge. Initial conformations of CBClip complexes were obtained using docking and molecular dynamics simulations. Free energy calculations were performed using thermodynamic integration (TI) wi...

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Detalhes bibliográficos
Publicado no:J Comput Aided Mol Des
Main Authors: Lee, Juyong, Tofoleanu, Florentina, Pickard, Frank C., König, Gerhard, Huang, Jing, Damjanović, Ana, Baek, Minkyung, Seok, Chaok, Brooks, Bernard R.
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
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Article
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5241186/
https://ncbi.nlm.nih.gov/pubmed/27677749
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9968-2
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