Identifying Conformational Isomers of Organic Molecules in Solution via Unsupervised Clustering

[Image: see text] We present a systematic approach for the identification of statistically relevant conformational macrostates of organic molecules from molecular dynamics trajectories. The approach applies to molecules characterized by an arbitrary number of torsional degrees of freedom and enables...

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Detalles Bibliográficos
Autores principales: Marinova, Veselina, Dodd, Laurence, Lee, Song-Jun, Wood, Geoffrey P. F., Marziano, Ivan, Salvalaglio, Matteo
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8278389/
https://www.ncbi.nlm.nih.gov/pubmed/33913713
http://dx.doi.org/10.1021/acs.jcim.0c01387

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8278389/
https://www.ncbi.nlm.nih.gov/pubmed/33913713
http://dx.doi.org/10.1021/acs.jcim.0c01387

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