Ensemble completeness in conformer sampling: the case of small macrocycles

In this study we compare the three algorithms for the generation of conformer ensembles Biovia BEST, Schrödinger Prime macrocycle sampling (PMM) and Conformator (CONF) form the University of Hamburg, with ensembles derived for exhaustive molecular dynamics simulations applied to a dataset of 7 small...

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Detalles Bibliográficos
Autores principales: Seep, Lea, Bonin, Anne, Meier, Katharina, Diedam, Holger, Göller, Andreas H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Research Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8320181/
https://www.ncbi.nlm.nih.gov/pubmed/34325738
http://dx.doi.org/10.1186/s13321-021-00524-0

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8320181/
https://www.ncbi.nlm.nih.gov/pubmed/34325738
http://dx.doi.org/10.1186/s13321-021-00524-0

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