A5062821464- NMR spectroscopy and applications
- Protein Structure and Dynamics
- Advanced NMR Techniques and Applications
- Advanced MRI Techniques and Applications
- Enzyme Structure and Function
- Metabolomics and Mass Spectrometry Studies
- Molecular spectroscopy and chirality
- Scientific Computing and Data Management
- Advanced Proteomics Techniques and Applications
- SARS-CoV-2 and COVID-19 Research
- Spectroscopy and Chemometric Analyses
- Electron Spin Resonance Studies
- Sparse and Compressive Sensing Techniques
- Glycosylation and Glycoproteins Research
- Spectroscopy and Quantum Chemical Studies
- Traditional Chinese Medicine Studies
- Chemical Synthesis and Analysis
- Computational Drug Discovery Methods
- Image and Signal Denoising Methods
- Mass Spectrometry Techniques and Applications
- Genomics and Phylogenetic Studies
- Advanced Thermodynamics and Statistical Mechanics
- Ion channel regulation and function
- Statistical Mechanics and Entropy
- Advanced Neuroimaging Techniques and Applications
UConn Health
2016-2025
University of Connecticut
2011-2025
Resonance Research (United States)
2022-2025
The Metabolomics Innovation Centre
2024
Farmington Community Library
2016
St. Jude Children's Research Hospital
2006
Bruker (United States)
2000-2006
University of Tennessee at Knoxville
2006
Harvard University
1983-2006
Bruker (Switzerland)
2006
The Protein Data Bank (PDB) is the single global archive of experimentally determined three-dimensional (3D) structure data biological macromolecules. Since 2003, PDB has been managed by Worldwide (wwPDB; wwpdb.org), an international consortium that collaboratively oversees deposition, validation, biocuration, and open access dissemination 3D macromolecular data. Core Archive houses atomic coordinates more than 144 000 structural models proteins, DNA/RNA, their complexes with metals small...
SUMMARY Maximum entropy (ME) inversion is a non-linear technique for inverse problems where the object to be recovered known positive. It has been applied in areas ranging from radio astronomy various forms of spectroscopy, sometimes with dramatic success. In some cases, ME attained an order magnitude finer resolution and/or smaller noise level than that obtainable by standard linear methods. The successes all seem occur cases ‘nearly black‘: essentially zero vast majority samples. We show...
The Biological Magnetic Resonance Data Bank (BMRB, https://bmrb.io) is the international open data repository for biomolecular nuclear magnetic resonance (NMR) data. Comprised of both empirical and derived data, BMRB has applications in study biomacromolecular structure dynamics, interactions, drug discovery, intrinsically disordered proteins, natural products, biomarkers, metabolomics. Advances including GHz-class NMR instruments, national trans-national cyberinfrastructure, hybrid...
In January 2020, a workshop was held at EMBL-EBI (Hinxton, UK) to discuss data requirements for deposition and validation of cryoEM structures, with focus on single-particle analysis. The meeting attended by 45 experts in processing, model building refinement, validation, archiving such structures. This report describes the workshop's motivation history, topics discussed, consensus recommendations resulting from workshop. Some challenges future methods-development efforts this area are also...
NMR spectroscopy is one of the most powerful and versatile analytic tools available to chemists. The discrete Fourier transform (DFT) played a seminal role in development modern NMR, including multidimensional methods that are essential for characterizing complex biomolecules. However, it suffers from well-known limitations: chiefly difficulty obtaining high-resolution spectral estimates short data records. Because time required perform an experiment proportional number samples, this problem...
The Protein Data Bank (PDB) is the global repository for public-domain experimentally determined 3D biomolecular structural information. archival nature of PDB presents certain challenges pertaining to updating or adding associated annotations from trusted external biodata resources. While each Worldwide (wwPDB) partner has made best efforts provide up-to-date annotations, accessing and integrating information disparate wwPDB data centers can be an involved process. To address this issue,...
NMR spectroscopy is an inherently insensitive technique, and many challenging applications such as biomolecular studies operate at the very limits of sensitivity resolution. Advances in superconducting magnet, cryogenic probe, pulse sequence technologies have resulted dramatic improvements both resolution past decade. Conversely, signal-processing method used most widely spectroscopy, extrapolation time domain signal by linear prediction (LP) followed discrete Fourier transformation (DFT),...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTStructural study of the hydrophobic box region lysozyme in solution using nuclear Overhauser effectsFlemming M. Poulsen, Jeffrey C. Hoch, and Christopher DobsonCite this: Biochemistry 1980, 19, 12, 2597–2607Publication Date (Print):June 10, 1980Publication History Published online1 May 2002Published inissue 10 June 1980https://pubs.acs.org/doi/10.1021/bi00553a011https://doi.org/10.1021/bi00553a011research-articleACS PublicationsRequest reuse...
We report dramatic sensitivity enhancements in multidimensional MAS NMR spectra by the use of nonuniform sampling (NUS) and introduce maximum entropy interpolation (MINT) processing that assures linearity between time frequency domains NUS acquired data sets. A systematic analysis resolution 2D 3D reveals with NUS, at least 1.5- to 2-fold enhancement can be attained each indirect dimension without compromising spectral resolution. These are similar or higher than those newest-generation...
Many information-rich multidimensional experiments in nuclear magnetic resonance spectroscopy can benefit from a signal-to-noise ratio (SNR) enhancement of up to about 2-fold if decaying signal an indirect dimension is sampled with nonconsecutive increments, termed nonuniform sampling (NUS). This work provides formal theoretical results and applications resolve major questions the scope NUS enhancement. First, we introduce Sensitivity Theorem which any decreasing density applied...
Although the discrete Fourier transform played an enabling role in development of modern NMR spectroscopy, it suffers from a well-known difficulty providing high-resolution spectra short data records. In multidimensional experiments, so-called indirect time dimensions are sampled parametrically, with each instance evolution times along via separate one-dimensional experiments. The required to conduct experiments is directly proportional number sampled. Despite remarkable advances resolution...
This letter announces that PDBx/mmCIF format files will become mandatory for crystallographic depositions to the Protein Data Bank (PDB).
The highly infectious disease COVID-19 caused by the Betacoronavirus SARS-CoV-2 poses a severe threat to humanity and demands redirection of scientific efforts criteria organized research projects. international COVID19-NMR consortium seeks provide such new approaches gathering expertise worldwide. In particular, making available viral proteins RNAs will pave way understanding molecular components in detail. resources provided through are fully disclosed accelerate access exploitation. NMR...
ModelCIF (github.com/ihmwg/ModelCIF) is a data information framework developed for and by computational structural biologists to enable delivery of Findable, Accessible, Interoperable, Reusable (FAIR) users worldwide. describes the specific set attributes metadata associated with macromolecular structures modeled solely methods provides an extensible representation deposition, archiving, public dissemination predicted three-dimensional (3D) models macromolecules. It extension Protein Data...