Constant pH molecular dynamics (MD) simulations sample protonation states on the fly
according to the conformational environment and user specified pH conditions; however, the …

Predictive modeling and understanding of chemical warhead reactivities have the potential
to accelerate targeted covalent drug discovery. Recently, the carbanion formation free …

Like temperature and pressure, solution pH is an important environmental variable in
biomolecular simulations. Virtually all proteins depend on pH to maintain their structure and …

Purpose Over the last few years, covalent fragment-based drug discovery has gained
significant importance. Thus, striving for more warhead diversity, we conceived a library …

Despite the clinical efficacy of epidermal growth factor receptor (EGFR) inhibitors, a subset
of patients with non-small cell lung cancer displays insertion mutations in exon20 in EGFR …

Oxidative stress increases the risk for clinically significant thrombotic events, yet the
mechanisms by which oxidants become prothrombotic are unclear. In this review, we …

The ERK pathway is one of the most important signaling cascades involved in
tumorigenesis. So far, eight noncovalent inhibitors of RAF and MEK kinases in the ERK …

Covalent ligands have attracted increasing attention due to their unique advantages, such
as long residence time, high selectivity, and strong binding affinity. They also show promise …

All-atom constant pH molecular dynamics simulations offer a powerful tool for understanding
pH-mediated and proton-coupled biological processes. As the protonation equilibria of …

Post‐translational modification (PTM) of a protein occurs after it has been synthesized from
its genetic template, and involves chemical modifications of the protein's specific amino acid …