Cargando…
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...
| Autores principales: | , , , , , |
|---|---|
| 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 |