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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Xehetasun bibliografikoak
Argitaratua izan da:J Chem Inf Model
Egile Nagusiak: Marinova, Veselina, Dodd, Laurence, Lee, Song-Jun, Wood, Geoffrey P. F., Marziano, Ivan, Salvalaglio, Matteo
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Chemical Society 2021
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC8278389/
https://ncbi.nlm.nih.gov/pubmed/33913713
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c01387
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