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Correction Schemes for Absolute Binding Free Energies Involving Lipid Bilayers

[Image: see text] Absolute binding free-energy (ABFE) calculations are playing an increasing role in drug design, especially as they can be performed on a range of disparate compounds and direct comparisons between them can be made. It is, however, especially important to ensure that they are as acc...

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Detalles Bibliográficos
Autores principales: Wu, Zhiyi, Biggin, Philip C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9082507/
https://www.ncbi.nlm.nih.gov/pubmed/35315270
http://dx.doi.org/10.1021/acs.jctc.1c01251

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