The cellular membrane constitutes one of the most fundamental compartments of a living
cell, where key processes such as selective transport of material and exchange of …

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

Proper treatment of nonbonded interactions is essential for the accuracy of molecular
dynamics (MD) simulations, especially in studies of lipid mono-and bilayers. The use of the …

Reading ligand structures into any simulation program is often nontrivial and time
consuming, especially when the force field parameters and/or structure files of the …

Characterizing glycans and glycoconjugates in the context of three-dimensional structures is
important in understanding their biological roles and develo** efficient therapeutic agents …

CHARMM‐GUI, http://www. charmm-gui. org, is a web‐based graphical user interface that
prepares complex biomolecular systems for molecular simulations. CHARMM‐GUI creates …

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 …

Abstract The NACHT-, leucine-rich-repeat-, and pyrin domain-containing protein 3 (NLRP3)
is a critical intracellular inflammasome sensor and an important clinical target against …

Toll‐like receptors (TLRs) and CD40‐related signaling pathways represent critical bridges
between innate and adaptive immune responses. Here, an immunotherapy regimen that …

The amphipathic nature of the lipid molecule (hydrophilic head and hydrophobic tails)
enables it to act as a barrier between fluids with various properties and to sustain an …