A Gaussian accelerated molecular dynamics (GaMD) approach for simultaneous enhanced
sampling and free energy calculation of biomolecules is presented. By constructing a boost …

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

Magnesium ions play an essential role in many vital processes. To correctly describe their
interactions in molecular dynamics simulations, an accurate parametrization is crucial …

Developing accurate classical force field representations of molecules is key to realizing the
full potential of molecular simulations, both as a powerful route to gaining fundamental …

The Omicron lineage of SARS-CoV-2, which was first reported in November 2021, has
spread globally and become dominant, splitting into several sublineages. Experiments have …

Genomic regions with high guanine content can fold into non-B form DNA four-stranded
structures known as G-quadruplexes (G4s). Extensive in vivo investigations have revealed …

Risdiplam is the first approved small-molecule splicing modulator for the treatment of spinal
muscular atrophy (SMA). Previous studies demonstrated that risdiplam analogues have two …

Gaussian-accelerated molecular dynamics (GaMD) is a well-established enhanced
sampling method for molecular dynamics simulations that effectively samples the potential …

Metalloproteins widely exist in biology and play important roles in various processes. To
accurately simulate metalloprotein systems, modeling polarization and charge transfer …

Glycogen synthase kinase 3 β (GSK3β) is a serine/threonine kinase that phosphorylates
several protein substrates in crucial cell signaling pathways. Owing to its therapeutic …