Enhanced-sampling algorithms relying on collective variables (CVs) are extensively
employed to study complex (bio) chemical processes that are not amenable to brute-force …

Antibiotics are important drugs for the treatment of microbial infections and related diseases.
However, due to the abuse of antibiotics, drug resistance has become a serious and urgent …

Identifying optimal reaction coordinates for complex conformational changes and protein
folding remains an outstanding challenge. This study combines collective variable (CV) …

Molecular simulations are commonly used to understand the mechanism of membrane
permeation of small molecules, particularly for biomedical and pharmaceutical applications …

The covalent modification of proteins with polymers is a well-established method for
improving the pharmacokinetic properties of therapeutically valuable biologics. The …

The occurrence of bacterial resistance has been increasing, compromising the treatment of
various infections. The high virulence of Staphylococcus aureus allows for the maintenance …

Several factors affect the passive membrane permeation of small molecules, including size,
charge, pH, or the presence of specific chemical groups. Understanding these features is …

Mycolactone is an exotoxin produced by Mycobacterium ulcerans that causes the neglected
tropical skin disease Buruli ulcer. This toxin inhibits the Sec61 translocon in the endoplasmic …

Understanding the molecular mechanisms of the interactions between specific compounds
and cellular membranes is essential for numerous biotechnological applications, including …

Mycolactone is a cytotoxic and immunosuppressive macrolide produced by Mycobacterium
ulcerans and the sole causative agent of the neglected tropical skin disease Buruli ulcer …