Recent Developments in Free Energy Calculations for Drug Discovery

The grand challenge in structure-based drug design is achieving accurate prediction of binding free energies. Molecular dynamics (MD) simulations enable modeling of conformational changes critical to the binding process, leading to calculation of thermodynamic quantities involved in estimation of bi...

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Detalles Bibliográficos
Autores principales: King, Edward, Aitchison, Erick, Li, Han, Luo, Ray
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2021
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8387144/
https://www.ncbi.nlm.nih.gov/pubmed/34458321
http://dx.doi.org/10.3389/fmolb.2021.712085

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8387144/
https://www.ncbi.nlm.nih.gov/pubmed/34458321
http://dx.doi.org/10.3389/fmolb.2021.712085

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