Computationally driven engineering of proteins aims to allow them to withstand an extended
range of conditions and to mediate modified or novel functions. Therefore, it is crucial to the …

Solvation and hydrophobicity play a key role in a variety of biological mechanisms. In
substrate binding, but also in structure-based drug design, the thermodynamic properties of …

Proteases are essential enzymes for a plethora of biological processes and biotechnological
applications, eg, within the dairy, pharmaceutical, and detergent industries. Decoding the …

The electrostatic properties of proteins arise from the number and distribution of polar and
charged residues. Electrostatic interactions in proteins play a critical role in numerous …

Antibiotics, often hailed as 'miracle drugs' in the 20th century, have revolutionised medicine
by saving millions of lives in human and veterinary medicine, effectively combatting bacterial …

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

The structural stability of proteins is found to markedly change upon their transfer to the
crowded interior of live cells. For some proteins, the stability increases, while for others, it …

Acinetobacter baumannii is a ubiquitous bacteria that is increasingly becoming a formidable
nosocomial pathogen. Due to its clinical relevance, studies on the bacteria's secretory …

The electrostatic properties of proteins arise from the number and distribution of polar and
charged residues. Due to their long-ranged nature, electrostatic interactions in proteins play …

Binding processes are difficult to sample with molecular dynamics (MD) simulations. In
particular, the state space exploration is often incomplete. Evaluating the molecular …