ArticleInternational journal of molecular sciences2022
Toward Real Real-Space Refinement of Atomic Models.
Article in International journal of molecular sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Direct calculation of variable-resolution maps by fully analytic approximations to atomic images.Journal of applied crystallography · 2025Article
- Local heterogeneity analysis of crystallographic and cryo-EM maps using shell-approximation.Current research in structural biology · 2023Article
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2 authors.
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Abstract
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 refinement of macromolecular atomic models.
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