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

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 of applications i...

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Veröffentlicht in:	Journal of chemical theory and computation 2022-09, Vol.18 (9), p.5725-5738
Hauptverfasser:	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.
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Crystal structure Molecular structure Multipoles Parameterization Structure Prediction Workflow
Online-Zugang:	Volltext
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