Journal of chemical information and modeling
Mar 29, 2022
We report for the first time the use of experimental electron density (ED) in the Protein Data Bank for modeling of noncovalent interactions (NCIs) for protein-ligand complexes. Our methodology is based on reduced electron density gradient (RDG) theo...
PURPOSE: To develop a Bayesian convolutional neural network (BCNN) with Monte Carlo dropout sampling for metabolite quantification with simultaneous uncertainty estimation in deep learning-based proton MRS of the brain.
IEEE/ACM transactions on computational biology and bioinformatics
Feb 3, 2022
Cryo-electron tomography, combined with subtomogram averaging (STA), can reveal three-dimensional (3D) macromolecule structures in the near-native state from cells and other biological samples. In STA, to get a high-resolution 3D view of macromolecul...
Cryogenic electron tomography (cryo-ET) visualizes the 3D spatial distribution of macromolecules at nanometer resolution inside native cells. However, automated identification of macromolecules inside cellular tomograms is challenged by noise and rec...
Advanced materials (Deerfield Beach, Fla.)
Sep 17, 2021
Oral administration is the most convenient and commonly used approach for drug delivery, while it is still a challenge to overcome the complicated gastrointestinal barriers and realize efficient macromolecular drug absorption. Here, novel magneto-res...
Here we present two robotic sample changers integrated into the experimental stations for the macromolecular crystallography (MX) beamlines AMX and FMX, and the biological small-angle scattering (bioSAXS) beamline LiX. They enable fully automated una...
Predicting binary solution phase behavior of polymers has remained a challenge since the early theory of Flory-Huggins, hindering the processing, synthesis, and design of polymeric materials. Herein, we take a complementary data-driven approach by bu...
Cryo-electron microscopy (cryo-EM) single-particle analysis has proven powerful in determining the structures of rigid macromolecules. However, many imaged protein complexes exhibit conformational and compositional heterogeneity that poses a major ch...
Cryo-EM Single Particle Analysis workflows require tens of thousands of high-quality particle projections to unveil the three-dimensional structure of macromolecules. Conventional methods for automatic particle picking tend to suffer from high false-...
Cellular electron cryo-tomography enables the 3D visualization of cellular organization in the near-native state and at submolecular resolution. However, the contents of cellular tomograms are often complex, making it difficult to automatically isola...
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