Protein folding is a fascinating, not fully understood phenomenon in biology. Molecular
dynamics (MD) simulations are an invaluable tool to study conformational changes in …

Intrinsically disordered proteins (IDPs) are highly prevalent and play important roles in
biology and human diseases. It is now also recognized that many IDPs remain dynamic …

The field of computational protein engineering has been transformed by recent
advancements in machine learning, artificial intelligence, and molecular modeling, enabling …

Molecular dynamics (MD) simulations have revolutionized the modeling of biomolecular
conformations and provided unprecedented insight into molecular interactions. Due to the …

Molecular dynamics simulations produce trajectories that correspond to vast amounts of
structure when exploring biochemical processes. Extracting valuable information, eg …

The outcomes of computational chemistry and biology research, including drug design, are
significantly influenced by the underlying force field (FF) used in molecular simulations …

Amid collective-variable (CV)-based importance-sampling algorithms, a hybrid of the
extended adaptive biasing force and the well-tempered metadynamics algorithms (WTM …

Accelerated molecular dynamics (aMD) protocols were assessed on predicting the
secondary structure of eight peptides, of which two are helical, three are β-hairpins, and …

The substrate‐binding domain 2 (SBD2) is an important part of the bacterial glutamine
(GLN) transporter and mediates binding and delivery of GLN to the transporter translocation …

Nucleosome reconstitution plays an important role in many cellular functions. As an initial
step, H2A-H2B dimer displacement, which is accompanied by disruption of many of the …