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Large-scale application of free energy perturbation calculations for antibody design

Alchemical free energy perturbation (FEP) is a rigorous and powerful technique to calculate the free energy difference between distinct chemical systems. Here we report our implementation of automated large-scale FEP calculations, using the Amber software package, to facilitate antibody design and e...

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Detalles Bibliográficos
Autores principales:	Zhu, Fangqiang, Bourguet, Feliza A., Bennett, William F. D., Lau, Edmond Y., Arrildt, Kathryn T., Segelke, Brent W., Zemla, Adam T., Desautels, Thomas A., Faissol, Daniel M.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9302960/ https://www.ncbi.nlm.nih.gov/pubmed/35864134 http://dx.doi.org/10.1038/s41598-022-14443-z

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