Implementation of adaptive integration method for free energy calculations in molecular systems

Estimating free energy differences by computer simulation is useful for a wide variety of applications such as virtual screening for drug design and for understanding how amino acid mutations modify protein interactions. However, calculating free energy differences remains challenging and often requ...

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Detalles Bibliográficos
Autores principales: Mirabzadeh, Christopher A., Ytreberg, F. Marty
Formato: Online Artículo Texto
Lenguaje:English
Publicado: PeerJ Inc. 2020
Materias:
Computational Biology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7808261/
https://www.ncbi.nlm.nih.gov/pubmed/33457645
http://dx.doi.org/10.7717/peerj-cs.264

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7808261/
https://www.ncbi.nlm.nih.gov/pubmed/33457645
http://dx.doi.org/10.7717/peerj-cs.264

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