The performance of ensemble-based free energy protocols in computing binding affinities to ROS1 kinase.

Wan, Shunzhou; Bhati, Agastya P; Wright, David W; Wade, Alexander D; Tresadern, Gary; van Vlijmen, Herman; Coveney, Peter V

Wan, Shunzhou; Bhati, Agastya P; Wright, David W; Wade, Alexander D; Tresadern, Gary; van Vlijmen, Herman; Coveney, Peter V.

Afiliación

Wan S; Department of Chemistry, Centre for Computational Science, University College London, London, UK.
Bhati AP; Department of Chemistry, Centre for Computational Science, University College London, London, UK.
Wright DW; Department of Chemistry, Centre for Computational Science, University College London, London, UK.
Wade AD; Department of Chemistry, Centre for Computational Science, University College London, London, UK.
Tresadern G; Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, 2340, Beerse, Belgium.
van Vlijmen H; Computational Chemistry, Janssen Research & Development, Turnhoutseweg 30, 2340, Beerse, Belgium.
Coveney PV; Department of Chemistry, Centre for Computational Science, University College London, London, UK. p.v.coveney@ucl.ac.uk.

Sci Rep ; 12(1): 10433, 2022 06 21.

Article en En | MEDLINE | ID: mdl-35729177

Asunto(s)

Proteínas Tirosina Quinasas; Proteínas Proto-Oncogénicas; Simulación de Dinámica Molecular; Unión Proteica; Termodinámica

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Asunto principal: Proteínas Tirosina Quinasas / Proteínas Proto-Oncogénicas Idioma: En Revista: Sci Rep Año: 2022 Tipo del documento: Article País de afiliación: Reino Unido

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