forthcoming articles

This study employs quantum crystallography to elucidate the selectivity of NSAIDs, including ibuprofen, flurbiprofen, meloxicam, and celecoxib, for COX-1 and COX-2 enzymes by analyzing binding energy and electrostatic interactions. The findings reveal key structural determinants of NSAID selectivity, providing valuable insights for the rational design of safer and more effective anti-inflammatory drugs.

We used the Bragg coherence diffraction imaging (BCDI) method at the Coherent Scattering and Imaging (CSI) endstation of the Shanghai Soft X-ray Free Electron Laser Facility (SXFEL) to characterize colloidal crystals. This method was successfully reproduced the static shape of crystals and observed the defect structure of colloidal samples.

This is the first instance completed by the crystallographic fragment-screening platform of the Shanghai Synchrotron Radiation Facility (SSRF) in China. 800 fragments were screened and 91 compounds were identified to bind at eight different sites.

Here we identify and characterize the warping of molecular crystal lattices induced by electron beam exposure during microcrystal electron diffraction (MicroED/3DED) data collection. We find changes to consensus crystal lattice orientation that are often dramatic, and appear ubiquitous in small organic molecule crystals. This evidence highlights the relevance of crystal bending or warping as a consequence of radiation-induced damage on molecular specimens, and points to it as a fundamental source of error in MicroED/3DED data collection and structure determination.

Differences in the electronic structures of Cu(I) and Cu(II) coordination compounds with the same ligand as the model structures of `blue copper proteins' were studied.

A novel statistical metric for 2D template matching (2DTM), the 2DTM p-value, has been developed to improve the detection of targets in cryo-EM images under various imaging and sample conditions, particularly for smaller and aspherical targets.