Molecular Conformer Search with Low-Energy Latent Space

[Image: see text] Identifying low-energy conformers with quantum mechanical accuracy for molecules with many degrees of freedom is challenging. In this work, we use the molecular dihedral angles as features and explore the possibility of performing molecular conformer search in a latent space with a...

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Detalles Bibliográficos
Autores principales: Guo, Xiaomi, Fang, Lincan, Xu, Yong, Duan, Wenhui, Rinke, Patrick, Todorović, Milica, Chen, Xi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281398/
https://www.ncbi.nlm.nih.gov/pubmed/35696366
http://dx.doi.org/10.1021/acs.jctc.2c00290

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9281398/
https://www.ncbi.nlm.nih.gov/pubmed/35696366
http://dx.doi.org/10.1021/acs.jctc.2c00290

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