ArticleProteins2019
NMR-assisted protein structure prediction with MELDxMD.
Article in Proteins, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Improving Protein Structure Prediction Using Integrative Cryo-EM and Ion Mobility Mass Spectrometry Modeling.Journal of chemical theory and computation · 2026Article
- Improving Protein Structure Prediction Using Integrative Cryo-EM and Ion Mobility Mass Spectrometry Modeling.bioRxiv : the preprint server for biology · 2026Article
- MELD in Action: Harnessing Data to Accelerate Molecular Dynamics.Journal of chemical information and modeling · 2025Review
- SARS-CoV-2 proteins structural studies using synchrotron radiation.Biophysical reviews · 2023Review
- Accelerating the Ensemble Convergence of RNA Hairpin Simulations with a Replica Exchange Structure Reservoir.Journal of chemical theory and computation · 2022Article
- Using metagenomic data to boost protein structure prediction and discovery.Computational and structural biotechnology journal · 2022Review
- Editorial: Computational approaches for interpreting experimental data and understanding protein structure, dynamics and function relationships.Frontiers in molecular biosciences · 2022Article
- AlphaFold Models of Small Proteins Rival the Accuracy of Solution NMR Structures.Frontiers in molecular biosciences · 2022Article
- MELD-accelerated molecular dynamics help determine amyloid fibril structures.Communications biology · 2021Article
- Prediction of Protein Complex Structure Using Surface-Induced Dissociation and Cryo-Electron Microscopy.Analytical chemistry · 2021Article
- Simultaneous Assignment and Structure Determination of Proteins From Sparsely Labeled NMR Datasets.Frontiers in molecular biosciences · 2021Article
- Hybrid methods for combined experimental and computational determination of protein structure.The Journal of chemical physics · 2020Review
- Protein storytelling through physics.Science (New York, N.Y.) · 2020Review
- Modeling beta-sheet peptide-protein interactions: Rosetta FlexPepDock in CAPRI rounds 38-45.Proteins · 2020Article
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Authors and funding
6 authors.
Funding
Abstract
We describe the performance of MELD-accelerated molecular dynamics (MELDxMD) in determining protein structures in the NMR-data-assisted category in CASP13. Seeded from web server predictions, MELDxMD was found best in the NMR category, over 17 targets, outperforming the next-best groups by a factor of ~4 in z-score. MELDxMD gives ensembles, not single structures; succeeds on a 326-mer, near the current upper limit for NMR structures; and predicts structures that match experimental residual dipolar couplings even though the only NMR-derived data used in the simulations was NOE-based ambiguous atom-atom contacts and backbone dihedrals. MELD can use noisy and ambiguous experimental information to reduce the MD search space. We believe MELDxMD is a promising method for determining protein structures from NMR data.
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