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Toward Real Real-Space Refinement of Atomic Modelsстатья
Статья опубликована в высокорейтинговом журнале
Статья опубликована в журнале из списка Web of Science и/или Scopus- Авторы: Urzhumtsev Alexandre G., Lunin Vladimir Y.
- Журнал: International Journal of Molecular Sciences
- Том: 23
- Номер: 20
- Год издания: 2022
- Издательство: MDPI
- Местоположение издательства: Basel, Switzerland
- Номер статьи: 12101
- DOI: 10.3390/ijms232012101
- Аннотация: High-quality atomic models providing structural information are the results of their refinement versus diffraction data (reciprocal-space refinement), or versus experimental or experimentally based maps (real-space refinement). A proper real-space refinement can be achieved by comparing such a map with a map calculated from the atomic model. Similar to density distributions, the maps of a limited and even inhomogeneous resolution can also be calculated as sums of terms, known as atomic images, which are three-dimensional peaky functions surrounded by Fourier ripples. These atomic images and, consequently , the maps for the respective models, can be expressed analytically as functions of coordinates, atomic displacement parameters, and the local resolution. This work discusses the practical feasibility of such calculation for the real-space re-finement of macromolecular atomic models.
- Добавил в систему: Лунин Владимир Юрьевич