ArticleNucleic acids research2015
WAXSiS: a web server for the calculation of SAXS/WAXS curves based on explicit-solvent molecular dynamics.
Article in Nucleic acids research, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 104 papers.
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104 citing papers in PubMed.
- A light-triggered Time-Resolved X-ray Solution Scattering (TR-XSS) workflow with application to protein conformational dynamics.FEBS open bio · 2026Article
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- BilboMD: a web-accessible SAXS and AlphaFold-guided modeling pipeline.Nucleic acids research · 2026Article
- SuAVE-Scatter: A Module for Integrating Simulations and SAXS/SANS Analyses.Journal of chemical information and modeling · 2026Article
- Leveraging Glycan-Glycan Interactions to Tune the Conformation of Glycan Hairpins and Build Rigid 3D Architectures.Journal of the American Chemical Society · 2026Article
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- Experimental Data Driven AI Framework for Flexible Protein Conformational Reconstruction.bioRxiv : the preprint server for biology · 2026Article
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- How protein hydration depends on amino acid composition, peptide conformation, and force fields.Biophysical journal · 2026Article
- Depletion of the Protein Hydration Shell with Increasing Temperature Observed by Small-Angle X-ray Scattering and Molecular Simulations.Journal of the American Chemical Society · 2025Article
- Rapid and Reliable Conformational Analysis of Glycans by Small Angle X-Ray Scattering Guided Molecular Dynamics Simulations.Chemphyschem : a European journal of chemical physics and physical chemistry · 2025Article
- 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
- Evaluation and refinement of all-atom force fields for reproducing collagen structure and dynamics.Biophysical journal · 2025Article
- Small-angle X-ray scattering profile calculation for high-resolution models of biomacromolecules.Journal of applied crystallography · 2025Article
- Differentiating the solution structures and stability of transthyretin tetramer complexed with tolcapone and tafamidis using SEC-SWAXS and NMR.Journal of applied crystallography · 2025Article
- Solution conformational differences between conventional and CENP-A nucleosomes are accentuated by reversible deformation under high pressure.Chromosome research : an international journal on the molecular, supramolecular and evolutionary aspects of chromosome biology · 2025Article
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- Resolving the conformational ensemble of a membrane protein by integrating small-angle scattering with AlphaFold.PLoS computational biology · 2025Article
- E+: Software for Hierarchical Modeling of Electron Scattering from Complex Structures.Journal of chemical information and modeling · 2025Article
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44 more citing papers are in PubMed but not listed here.
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2 authors.
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Abstract
Small- and wide-angle X-ray scattering (SWAXS) has evolved into a powerful tool to study biological macromolecules in solution. The interpretation of SWAXS curves requires their accurate predictions from structural models. Such predictions are complicated by scattering contributions from the hydration layer and by effects from thermal fluctuations. Here, we describe the new web server WAXSiS (WAXS in solvent) that computes SWAXS curves based on explicit-solvent all-atom molecular dynamics (MD) simulations (http://waxsis.uni-goettingen.de/). The MD simulations provide a realistic model for both the hydration layer and the excluded solvent, thereby avoiding any solvent-related fitting parameters, while naturally accounting for thermal fluctuations.
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