Binding free energy of protein/ligand complexes calculated using dissociation Parallel Cascade Selection Molecular Dynamics and Markov state model

We recently proposed a computational procedure to simulate the dissociation of protein/ligand complexes using the dissociation Parallel Cascade Selection Molecular Dynamics simulation (dPaCS-MD) method and to analyze the generated trajectories using the Markov state model (MSM). This procedure, call...

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Detalles Bibliográficos
Autores principales: Hata, Hiroaki, Phuoc Tran, Duy, Marzouk Sobeh, Mohamed, Kitao, Akio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Biophysical Society of Japan 2021
Materias:
Regular Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8694779/
https://www.ncbi.nlm.nih.gov/pubmed/35178333
http://dx.doi.org/10.2142/biophysico.bppb-v18.037

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8694779/
https://www.ncbi.nlm.nih.gov/pubmed/35178333
http://dx.doi.org/10.2142/biophysico.bppb-v18.037

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