Since its inception nearly a half century ago, CHARMM has been playing a central role in
computational biochemistry and biophysics. Commensurate with the developments in …

Molecular dynamics simulations of membranes and membrane proteins serve as
computational microscopes, revealing coordinated events at the membrane interface. As G …

SCN2A gene-related early-infantile developmental and epileptic encephalopathy (EI-DEE)
is a rare and severe disorder that manifests in early infancy. SCN2A mutations affecting the …

Desmosterolosis is a rare sterol biosynthesis disorder characterized by multiple congenital
anomalies, failure to thrive, severe developmental delay, progressive epileptic …

Nucleoside analogs have broad clinical utility as antiviral drugs. Key to their systemic
distribution and cellular entry are human nucleoside transporters. Here, we establish that the …

Achieving accurate characterization of protein structures in the gas phase continues to be a
formidable challenge. To tackle this issue, the present study employs Molecular Dynamics …

Molecular modeling and simulation serve an important role in exploring biological functions
of proteins at the molecular level, which is complementary to experiments. CHARMM-GUI …

Autoimmune polyglandular syndrome (APS) comprises a complex association of
autoimmune pathological conditions. APS Type 1 originates from loss-of-function mutations …

This study was undertaken to identify and characterize the first ligands capable of selectively
identifying nicotinic acetylcholine receptors containing α7 and β2 subunits (α7β2‐nAChR …

To counter the emergence of β-lactamase (BL) mediated resistance, design of new β-
lactamase inhibitors (BLIs) is critical. Many high-resolution crystallographic structures of BL …