Medicinal chemists continue to be fascinated by chalcone derivatives because of their
simple chemistry, ease of hydrogen atom manipulation, straightforward synthesis, and a …

Inhibitors of histone deacetylases (HDACs) are nowadays part of the therapeutic arsenal
mainly against cancers, with four compounds approved by the Food and Drug …

Understanding the chemistry underpinning intermetallic synergy and the discovery of
generally applicable structure-performances relationships are major challenges in catalysis …

Electric fields underlie all reactions and impact reactivity by interacting with the dipoles and
net charges of transition states, products, and reactants to modify the free energy landscape …

Exemplars of the state of the art in modeling enzymes are reviewed through a selection of
works from leading schools using QM‐only cluster models, QM/MM models and QM/MM/MD …

Enzymes are known to sample various conformations, many of which are critical for their
biological function. However, structural characterizations of enzymes predominantly focus …

The polymixin colistin is a “last line” antibiotic against extensively-resistant Gram-negative
bacteria. Recently, the mcr-1 gene was identified as a plasmid-mediated resistance …

Histone deacetylase 8 (HDAC8), a unique class I zinc-dependent HDAC, is an emerging
target in cancer and other diseases. Its substrate repertoire extends beyond histones to …

Histone deacetylases (HDACs) are crucial in gene transcription, removing acetyl groups
from histones. They also influence the deacetylation of non-histone proteins, contributing to …

Nitrogen-doped graphitic carbon materials have been extensively studied as potential
replacements for Pt-based electrocatalysts for the oxygen reduction reaction (ORR) …