Molecular docking is a computational chemistry method which has become essential for the
rational drug design process. In this context, it has had great impact as a successful tool for …

Persistent protein obstacles on genomic DNA, such as DNA-protein crosslinks (DPCs) and
tight nucleoprotein complexes, can block replication forks. DPCs can be removed by the …

The position, bonding and dynamics of hydrogen atoms in the catalytic centers of proteins
are essential for catalysis. The role of short hydrogen bonds in catalysis has remained highly …

Electrostatic potential, energies, and forces affect virtually any process in molecular biology,
however, computing these quantities is a difficult task due to irregularly shaped …

One group of enzymes that confer resistance to aminoglycoside antibiotics through covalent
modification belongs to the GCN5-related N-acetyltransferase (GNAT) superfamily. We show …

The inhibition mechanism of the main protease (Mpro) of SARS-CoV-2 by ebselen (EBS)
and its analog with a hydroxyl group at position 2 of the benzisoselenazol-3 (2H)-one ring …

COVID-19 is a devastating respiratory and inflammatory illness caused by a new
coronavirus that is rapidly spreading throughout the human population. Over the past 12 …

Biomolecular recognition between proteins follows complex mechanisms, the understanding
of which can substantially advance drug discovery efforts. Here, we track each step of the …

A positive electrostatic field emanating from the center of the aquaporin (AQP) water and
solute channel is responsible for the repulsion of cations. At the same time, however, a …

The human Sigma1 receptor (S1R), which has been identified as a target with an important
role in neuropsychological disorders, was first crystallized 3 years ago. Since S1R structure …