Ligand Binding Path Sampling Based on Parallel Cascade Selection Molecular Dynamics: LB-PaCS-MD

Parallel cascade selection molecular dynamics (PaCS-MD) is a rare-event sampling method that generates transition pathways between a reactant and product. To sample the transition pathways, PaCS-MD repeats short-time MD simulations from important configurations as conformational resampling cycles. I...

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Detalles Bibliográficos
Autores principales: Aida, Hayato, Shigeta, Yasuteru, Harada, Ryuhei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8878848/
https://www.ncbi.nlm.nih.gov/pubmed/35208030
http://dx.doi.org/10.3390/ma15041490

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8878848/
https://www.ncbi.nlm.nih.gov/pubmed/35208030
http://dx.doi.org/10.3390/ma15041490

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