Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields

[Image: see text] Crystal structure prediction (CSP) is generally used to complement experimental solid form screening and applied to individual molecules in drug development. The fast development of algorithms and computing resources offers the opportunity to use CSP earlier and for a broader range...

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Detalles Bibliográficos
Autores principales: Mattei, Alessandra, Hong, Richard S., Dietrich, Hanno, Firaha, Dzmitry, Helfferich, Julian, Liu, Yifei Michelle, Sasikumar, Kiran, Abraham, Nathan S., Miglani Bhardwaj, Rajni, Neumann, Marcus A., Sheikh, Ahmad Y.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9476662/
https://www.ncbi.nlm.nih.gov/pubmed/35930763
http://dx.doi.org/10.1021/acs.jctc.2c00451

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