The traditional computational modeling of protein structure, dynamics, and interactions
remains difficult for many protein systems. It is mostly due to the size of protein …

All soluble proteins populate conformational ensembles that together constitute the native
state. Their fluctuations in water are intrinsic thermodynamic phenomena, and the …

Staphylococcus aureus is a deadly human bacterial pathogen that causes a wide variety of
clinical manifestations. Invasive S. aureus infections in hospitals and the community are one …

The protein frustratometer is an energy landscape theory-inspired algorithm that aims at
localizing and quantifying the energetic frustration present in protein molecules. Frustration …

The nucleosome is the fundamental unit for packaging the genome. A detailed molecular
picture for its conformational dynamics is crucial for understanding transcription and gene …

The sequence–structure–function paradigm of proteins has been revolutionized by the
discovery of intrinsically disordered proteins (IDPs) or intrinsically disordered regions (IDRs) …

Cells emerged at the very beginning of life on Earth and, in fact, are coterminous with life.
They are enclosed within an excitable plasma membrane, which defines the outside and …

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 …

Intense pulsed electric fields are known to act at the cell membrane level and are already
being exploited in biomedical and biotechnological applications. However, it is not clear if …

Genetic switches based on the NF-κ B/I κ B/DNA system are master regulators of an array of
cellular responses. Recent kinetic experiments have shown that I κ B can actively remove …