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• W4385934782 endingPage "114" @default.
• W4385934782 startingPage "87" @default.
• W4385934782 abstract "Molecular-dynamics (MD) simulations of protein crystals enable the prediction of structural and dynamical features of both the protein and the solvent components of macromolecular crystals, which can be validated against diffraction data from X-ray crystallographic experiments. The simulations have been useful for studying and predicting both Bragg and diffuse scattering in protein crystallography; however, the preparation is not yet automated and includes choices and tradeoffs that can impact the results. Here we examine some of the intricacies and consequences of the choices involved in setting up MD simulations of protein crystals for the study of diffraction data, and provide a recipe for preparing the simulations, packaged in an accompanying Jupyter notebook. This article and the accompanying notebook are intended to serve as practical resources for researchers wishing to put these models to work." @default.
• W4385934782 created "2023-08-18" @default.
• W4385934782 creator A5011855276 @default.
• W4385934782 creator A5030457068 @default.
• W4385934782 date "2023-01-01" @default.
• W4385934782 modified "2023-10-18" @default.
• W4385934782 title "Molecular-dynamics simulations of macromolecular diffraction, part I: Preparation of protein crystal simulations" @default.
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• W4385934782 doi "https://doi.org/10.1016/bs.mie.2023.06.008" @default.
• W4385934782 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37748833" @default.
• W4385934782 hasPublicationYear "2023" @default.
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