Extracting Atomic Contributions to Binding Free Energy using Molecular Dynamics Simulations with Mixed Solvents (MDmix)

BACKGROUND: Mixed solvents MD (MDmix) simulations have proved to be a useful and increasingly accepted technique with several applications in structure-based drug discovery. One of the assumptions behind the methodology is the transferability of free energy values from the simulated cosolvent molecu...

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Detalles Bibliográficos
Autores principales: Alvarez-Garcia, Daniel, Schmidtke, Peter, Cubero, Elena, Barril, Xavier
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Bentham Science Publishers 2022
Materias:
Drug Design and Discovery
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906626/
https://www.ncbi.nlm.nih.gov/pubmed/34951392
http://dx.doi.org/10.2174/1570163819666211223162829

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9906626/
https://www.ncbi.nlm.nih.gov/pubmed/34951392
http://dx.doi.org/10.2174/1570163819666211223162829

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