The term B-factor, sometimes called the Debye–Waller factor, temperature factor, or atomic
displacement parameter, is used in protein crystallography to describe the attenuation of X …

Molecular simulations, which simulate the motions of particles according to fundamental
laws of physics, have been applied to a wide range of fields from physics and materials …

Proteins and nucleic acids can phase-separate in the cell to form concentrated biomolecular
condensates,,–. The functions of condensates span many length scales: they modulate …

MDAnalysis (http://mdanalysis. org) is a library for structural and temporal analysis of
molecular dynamics (MD) simulation trajectories and individual protein structures. MD …

The COVID-19 global pandemic is an international health emergency. It is caused by the
SARS-CoV-2 virus, which binds with its trimeric Spike protein to the ACE2 receptor in the …

Binding of the spike protein of SARS-CoV-2 to the human angiotensin-converting enzyme 2
(ACE2) receptor triggers translocation of the virus into cells. Both the ACE2 receptor and the …

The development of AlphaFold2 marked a paradigm-shift in the structural biology
community. Herein, we assess the ability of AlphaFold2 to predict disordered regions …

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

Despite the increasing number of GPCR structures and recent advances in peptide design,
the development of efficient technologies allowing rational design of high-affinity peptide …

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 …