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Can I read Reducing Overprediction of Molecular Crystal Structures via Threshold Clustering on EtoBox?
Reducing Overprediction of Molecular Crystal Structures via Threshold Clustering by Patrick W. V. Butler; Graeme M. Day is a Biochemistry, Genetics and Molecular Biology article available to read on EtoBox.
What is Reducing Overprediction of Molecular Crystal Structures via Threshold Clustering about?
## Significance Accurately predicting the arrangement of molecular building blocks in crystalline materials is expected to greatly advance the applications of these materials by allowing candidates to be designed and evaluated __in silico__ with much greater throughput than traditional experimental screening. Unfortunately, current methods for predicting molecular crystal structures, based on finding thermodynamically stable arrangements of the molecules in the lattice, overpredict the number of plausible structures, giving no indication of which of these predicted polymorphs will be experimentally observed. The development of methods to reduce the predicted structures toward the accessible forms is clearly needed.
Who reads Reducing Overprediction of Molecular Crystal Structures via Threshold Clustering?
It is typically read by researchers, students, and practitioners in Biochemistry, Genetics and Molecular Biology.
- Author
- Patrick W. V. Butler; Graeme M. Day
- Publisher
- Proceedings of the National Academy of Sciences
- Published
- 2023
- Language
- EN
- Field
- Biochemistry, Genetics and Molecular Biology (Life Sciences)