The transport of charged molecules across biological membranes faces the dual problem of
accommodating charges in a highly hydrophobic environment while maintaining selective …

Fragment screening is used to identify binding sites and leads in drug discovery, but it is
often unclear which binding sites are functionally important. Here, data from 37 experiments, …

… : CM Ives and U. Zachariae conceived the idea and designed the computational study,
CM Ives conducted the simulations, CM Ives analyzed the simulation data, CM Ives and NJ …

The bifunctional undecaprenol kinase/phosphatase (UdpK) is a small, prokaryotic, integral
membrane kinase, homologous with Escherichia coli diacylglycerol kinase and expressed by …

Glycans constitute the most complicated post-translational modification, modulating protein
activity in health and disease. However, structural annotation from tandem mass …

The function of ion channels is essential in the infectious cycle of many viruses. To facilitate
viral uptake, maturation and export, viruses must modify the ionic balance of their host cells, …

Gram-negative bacteria cause the majority of highly drug-resistant bacterial infections. To
cross the outer membrane of the complex Gram-negative cell envelope, antibiotics permeate …

During the past few years we have been witnessing a revolution in structural biology.
Leveraging on technological and computational advances, scientists can now resolve …

A key capability of ion channels is the facilitation of selective permeation of certain ionic
species across cellular membranes at high rates. Due to their physiological significance, ion …

Glycosylation of the SARS-CoV-2 spike (S) protein represents a key target for viral evolution
because it affects both viral evasion and fitness. Successful variations in the glycan shield …