Unlabelled: We introduce here a novel acquisition and processing methodology for cross-polarization based 1D rotating-frame relaxation dispersion NMR experiments. This easy-to-use protocol greatly facilitates the screening, acquisition, processing and model fitting of large on- and off-resonance R1ρ relaxation dispersion NMR datasets in an automated manner for the analysis of chemical exchange phenomena in biomolecules.
Availability And Implementation: The Amaterasu package including the spreadsheet, Bruker pulse programs and analysis software is available at www.moleng.kyoto-u.ac.jp/∼moleng_01/amaterasu
Contact: : sugase@moleng.kyoto-u.ac.jp.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1093/bioinformatics/btw188 | DOI Listing |
Plants (Basel)
January 2025
Department of Biological Sciences, Binghamton University, Binghamton, NY 13902, USA.
The breadth and depth of plant leaf metabolomes have been implicated in key interactions with plant enemies aboveground. In particular, divergence in plant species chemical composition-amongst neighbors, relatives, or both-is often suggested as a means of escape from insect herbivore enemies. Plants also experience strong pressure from enemies such as belowground pathogens; however, little work has been carried out to examine the evolutionary trajectories of species' specialized chemistries in both roots and leaves.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Department of Chemistry, University of California, Berkeley, California 94720, United States.
Energy decomposition analysis (EDA) based on density functional theory (DFT) and self-consistent field (SCF) calculations has become widely used for understanding intermolecular interactions. This work reports a new approach to EDA for post-SCF wave functions based on closed-shell restricted second-order Mo̷ller-Plesset (MP2) together with an efficient implementation that generalizes the successful SCF-level second-generation absolutely localized molecular orbital EDA approach, ALMO-EDA-II, and improves upon MP2 ALMO-EDA-I. The new MP2 ALMO-EDA-II provides distinct energy contributions for a frozen interaction energy containing permanent electrostatics and Pauli repulsions, polarized energy-yielding induced electrostatics, dispersion-corrected energy, and the fully relaxed energy, which describes charge transfer.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
Technical University of Munich (TUM), TUM School of Life Sciences Weihenstephan, Alte Akademie 8, 85354 Freising, Germany; Fraunhofer Institute for Process Engineering and Packaging IVV, Giggenhauser Str. 35, 85354 Freising, Germany. Electronic address:
Macauba fruit pulp (Acrocomia aculeata) is an emerging oil source. After de-oiling, the macauba pulp meal (MPM) offers a dietary fiber content of 40-50 %, which mainly comprises cell wall polysaccharides (CWP). The present work aimed to assess the potential of MPM as an innovative source of sustainable food polysaccharides.
View Article and Find Full Text PDFSci Rep
January 2025
Department of Radiation Oncology, Henry Ford Hospital, Detroit, USA.
Best current practice in the analysis of dynamic contrast enhanced (DCE)-MRI is to employ a voxel-by-voxel model selection from a hierarchy of nested models. This nested model selection (NMS) assumes that the observed time-trace of contrast-agent (CA) concentration within a voxel, corresponds to a singular physiologically nested model. However, admixtures of different models may exist within a voxel's CA time-trace.
View Article and Find Full Text PDFACS Appl Mater Interfaces
January 2025
State Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Shanghai Engineering Research Center of Nano-Biomaterials and Regenerative Medicine, College of Biological Science and Medical Engineering, Donghua University, Shanghai 201620, China.
To simplify the composition and improve the efficacy of metal-phenolic network (MPN)-based nanomedicine, herein, we designed an MPN platform to deliver programmed death ligand-1 (PD-L1) antibody (anti-PD-L1) for combined tumor chemo/chemodynamic/immune therapy. Here, generation 5 poly(amidoamine) dendrimers conjugated with gossypol (Gos) through boronic ester bonds were used as a synthetic polyphenol to coordinate Mn, and then complexed with anti-PD-L1 to obtain the nanocomplexes (for short, DPGMA). The prepared DPGMA exhibited good water dispersibility with a hydrodynamic size of 166.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!