CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely
used molecular simulation program. It has been developed over the last three decades with a …

The ability of protein molecules to fold into their highly structured functional states is one of
the most remarkable evolutionary achievements of biology. In recent years, our …

Machine learning encompasses tools and algorithms that are now becoming popular in
almost all scientific and technological fields. This is true for molecular dynamics as well, where …

To interpret simulations of a complex system to determine the physical mechanism of a
dynamical process, it is necessary to identify the small number of coordinates that distinguish the …

Circadian clocks and metabolism are inextricably intertwined, where central and hepatic
circadian clocks coordinate metabolic events in response to light-dark and sleep-wake cycles. …

Hematopoietic stem cells and their progenitors exhibit multilineage patterns of gene
expression. Molecular mechanisms underlying the generation and refinement of these patterns …

The immunological synapse is a specialized cell-cell junction between T cell and antigen-presenting
cell surfaces. It is characterized by a central cluster of antigen receptors, a ring of …

The kinetics of formation of protein structural motifs (eg, α-helices and β-hairpins) can provide
information about the early events in protein folding. A recent study has used fluorescence …

The transcription factor IRF4 regulates immunoglobulin class switch recombination and
plasma cell differentiation. Its differing concentrations appear to regulate mutually antagonistic …

We quantitatively analyzed particle tracking data on insulin granules expressing fluorescent
fusion proteins in MIN6 cells to better understand the motions contributing to intracellular …