It is now 100 years since Lennard-Jones published his first paper introducing the now
famous potential that bears his name. It is therefore timely to reflect on the many …

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

In the course of evolution, proteins undergo important changes in their amino acid
sequences, while their three-dimensional folded structure and their biological function …

Molecular dynamics simulations with coarse-grained or simplified Hamiltonians have proven
to be an effective means of capturing the functionally important long-time and large-length …

Conspectus Are all protein interactions fully optimized? Do suboptimal interactions
compromise specificity? What is the functional impact of frustration? Why does evolution not …

The quantitative characterization of mutational landscapes is a task of outstanding
importance in evolutionary and medical biology: It is, for example, of central importance for …

The study of molecular evolution at the level of protein-coding genes often entails comparing
large datasets of sequences to infer their evolutionary relationships. Despite the importance …

Protein kinases are molecular machines with rich sequence variation that distinguishes the
two main evolutionary branches–tyrosine kinases (TKs) from serine/threonine kinases …

Protein folding has been viewed as a difficult problem of molecular self-organization. The
search problem involved in folding however has been simplified through the evolution of …

Machine learning has been proposed as an alternative to theoretical modeling when
dealing with complex problems in biological physics. However, in this perspective, we argue …