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Updated: Jul 8, 2025

Microcrystallography of Protein Crystals and In Cellulo Diffraction
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多元嵌入方法用于高达和振动属性的分子晶体

Johannes Hoja1, Alexander List1, A Daniel Boese1

  • 1Department of Chemistry, University of Graz, Heinrichstraße 28/IV, Graz 8010, Austria.

Journal of chemical theory and computation
|December 18, 2023
PubMed
概括

这项研究引入了多聚合物嵌入方法,用于准确的分子晶体计算. 它使得精确的格子能量和振动属性近似值成为可能,这对于药物设计和晶体工程至关重要.

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