ArticleProceedings of the National Academy of Sciences of the United States of America2025
Fast calculation of small-angle scattering profiles of dense protein solutions modeled at the all-atom level.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers, 1 of them a synthesis that pooled it.
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4 citing papers in PubMed, 1 synthesis or guideline pooled it.
- Ecosystem-Dependent Responses of Microbial Necromass Carbon to Warming Are Governed by the Balance Between Necromass Formation and Decomposition.Global change biology · 2026Pooled it
- Complex Effects of Salt on Small-Angle X-ray Scattering of BSA Originate from the Interplay of Ions and Hydration Water.The journal of physical chemistry letters · 2026Article
- Article
- Fast calculation of small-angle scattering profiles of dense protein solutions modeled at the all-atom level.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
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2 authors.
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Abstract
The small-angle scattering (SAS) profile of a dense protein solution contains rich information about interprotein interactions, but extracting this information has been extremely challenging. In previous studies, we developed a fast Fourier transform-based method, FMAPB2, to compute protein pair interactions at the all-atom level. Here, we use FMAPB2 to precompute pair interaction energies and then use the latter to drive simulations of dense protein solutions. The resulting MAEPPI (many-protein atomistic energy from precomputed pair interaction) enables simulations of atomistic proteins at the speed of Lennard-Jones particles. On snapshots sampled from the simulations, we directly calculate the SAS profile. The results reveal artifacts generated by widely used spherical models and support a significant dimer population of bovine serum albumin at high concentrations. Our approach promises to modernize the prediction and interpretation of SAS profiles of dense protein solutions.
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