Highlights•Currently, develo** a market-approved drug costs a staggering $2.6 billion.•In
silico methods have become an important strategy for narrowing down on promising lead …

The development of new antibiotics to treat infections caused by drug-resistant Gram-
negative pathogens is of paramount importance as antibiotic resistance continues to …

Multidrug-resistant (MDR) bacterial infections are a serious threat to public health. Among
the most alarming resistance trends is the rapid rise in the number and diversity of β …

Mutations at multiple sites in MEK1 occur in cancer, suggesting that their mechanisms of
activation might be different. We analyzed 17 tumor-associated MEK1 mutants and found …

Water molecules maintain proteins' structures, functions, stabilities and dynamics. They can
occupy certain positions or pass quickly via a protein's interior. Regardless of their …

Passive membrane permeation of small molecules is essential to achieve the required
absorption, distribution, metabolism, and excretion (ADME) profiles of drug candidates, in …

The expulsion of water from surfaces upon molecular recognition and nonspecific
association makes a major contribution to the free energy changes of these processes. In …

Proprotein convertase subtilisin/kexin type 9 (PCSK9) regulates plasma low-density
lipoprotein cholesterol (LDL-C) levels by promoting hepatic LDL receptor (LDLR) …

The Kv11. 1 potassium channel, encoded by the human ether-a-go-go-related gene (hERG),
plays an essential role in the cardiac action potential. hERG blockade by small molecules …

The yes‐associated protein (YAP) regulates the transcriptional activity of the TEAD
transcription factors that are key in the control of organ morphogenesis. YAP interacts with …