ArticleJournal of biomolecular NMR2007
A new model for chemical shifts of amide hydrogens in proteins.
Article in Journal of biomolecular NMR, 2007. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 29 papers.
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Who cites it
29 citing papers in PubMed, 59 citations in OpenAlex.
- Detecting the Hydrogen Bond Cooperativity in a Protein β-Sheet by H/D Exchange.International journal of molecular sciences · 2022Article
- Chemical shifts in molecular solids by machine learning.Nature communications · 2018Article
- Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes.Frontiers in chemistry · 2018Article
- Applications of NMR and computational methodologies to study protein dynamics.Archives of biochemistry and biophysics · 2017Review
- Error assessment in molecular dynamics trajectories using computed NMR chemical shifts.Computational & theoretical chemistry · 2017Article
- An NMR-Guided Screening Method for Selective Fragment Docking and Synthesis of a Warhead Inhibitor.Molecules (Basel, Switzerland) · 2016Article
- Monitoring Ligand-Induced Protein Ordering in Drug Discovery.Journal of molecular biology · 2016Article
- Multi-probe relaxation dispersion measurements increase sensitivity to protein dynamics.Physical chemistry chemical physics : PCCP · 2016Article
- Coupling of Conformational Transitions in the N-terminal Domain of the 51-kDa FK506-binding Protein (FKBP51) Near Its Site of Interaction with the Steroid Receptor Proteins.The Journal of biological chemistry · 2015Article
- Protein-ligand structure guided by backbone and side-chain proton chemical shift perturbations.Journal of biomolecular NMR · 2014Article
- An overview of tools for the validation of protein NMR structures.Journal of biomolecular NMR · 2014Review
- Structural basis of conformational transitions in the active site and 80's loop in the FK506-binding protein FKBP12.The Biochemical journal · 2014Article
- Comparing binding modes of analogous fragments using NMR in fragment-based drug design: application to PRDX5.PloS one · 2014Article
- Protein backbone and sidechain torsion angles predicted from NMR chemical shifts using artificial neural networks.Journal of biomolecular NMR · 2013Article
- Article
- Protein structure validation and refinement using amide proton chemical shifts derived from quantum mechanics.PloS one · 2013Article
- HASH: a program to accurately predict protein Hα shifts from neighboring backbone shifts.Journal of biomolecular NMR · 2013Article
- PPM: a side-chain and backbone chemical shift predictor for the assessment of protein conformational ensembles.Journal of biomolecular NMR · 2012Article
- PACSY, a relational database management system for protein structure and chemical shift analysis.Journal of biomolecular NMR · 2012Article
- Interpreting protein structural dynamics from NMR chemical shifts.Journal of the American Chemical Society · 2012Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
We propose a new computational model to predict amide proton chemical shifts in proteins. In addition to the ring-current, susceptibility and electrostatic effects of earlier models, we add a hydrogen-bonding term based on density functional calculations of model peptide-peptide and peptide-water systems. Both distance and angular terms are included, and the results are rationalized in terms of natural bond orbital analysis of the interactions. Comparison to observed shifts for 15 proteins shows a significant improvement over existing structure-shift correlations. These additions are incorporated in a new version of the SHIFTS program.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.