A polymer chain of N atoms enjoys 3N-6 internal degrees of freedom, which gives rise to
infinitely many conformations. Even a simple model of N) 100 atoms where bond lengths …

Carbohydrates present a special set of challenges to the generation of force fields. First, the
tertiary structures of monosaccharides are complex merely by virtue of their exceptionally …

Mounting an effective immune response against cancer requires the activation of innate and
adaptive immune cells. Metastatic melanoma is the most aggressive form of skin cancer …

Highlights•Hybrid methods of three kinds combine normal mode analysis and MD
simulations•Normal mode (NM)-driven simulations use NMs to enhance energy landscape …

The hexosamine pathway (HP) is a key anabolic pathway whose product uridine 5'-
diphospho-N-acetyl-D-glucosamine (UDP-GlcNAc) is an essential precursor for …

There is a variety of experimental and computational techniques available to explore protein
dynamics, each presenting advantages and limitations. One promising experimental …

Proteins are found in solution as ensembles of conformations in dynamic equilibrium.
Exploration of functional motions occurring on micro-to millisecond time scales by molecular …

The type III receptor tyrosine kinase (RTK) KIT plays a crucial role in the transmission of
cellular signals through phosphorylation events that are associated with a switching of the …

Glycoconjugates play a central role in several cellular processes, and alteration in their
composition is associated with numerous human pathologies. Substrates for cellular …

Glucosamine-6P synthase, which catalyzes glucosamine-6P synthesis from fructose-6P and
glutamine, channels ammonia over 18Å between its glutaminase and synthase active sites …