Phosphorylation is the most common post-translational modification (PTM) in eukaryotes,
occurring particularly frequently in intrinsically disordered proteins (IDPs). These proteins …

Phosphorylation offers a dynamic way to regulate protein activity and subcellular
localization, which is achieved through its reversibility and fast kinetics. Adding or removing …

Phosphorylation and dephosphorylation of proteins by kinases and phosphatases are
central to cellular responses and function. The structural effects of serine and threonine …

Free energy calculations are central to understanding the structure, dynamics and function
of biomolecules. Yet insufficient sampling of biomolecular configurations is often regarded …

Gaussian accelerated molecular dynamics (GaMD) is a recently developed enhanced
sampling technique that provides efficient free energy calculations of biomolecules. Like the …

Slow diffusive conformational transitions play key functional roles in biomolecular systems.
Our ability to sample these motions with molecular dynamics simulation in explicit solvent is …

Many biologically important processes such as enzyme catalysis, signal transduction, ligand
binding and allosteric regulation occur on the micro-to millisecond time-scale. Despite the …

A simple method is introduced to achieve efficient random walking in the energy space in
molecular dynamics simulations which thus enhances the sampling over a large energy …

Accelerated molecular dynamics (aMD) is an enhanced sampling method that improves the
conformational space sampling by reducing energy barriers separating different states of a …

Post-translational phosphorylation is a ubiquitous mechanism for modulating protein activity
and protein-protein interactions. In this work, we examine how phosphorylation can …