Molecular dynamics

A new molecular dynamics study reveals how some stapled peptides shapeshift to slip through cellular barriers and target key disease-related proteins within cells.

An integrated simulation model provides a clearer picture of what happens when a water droplet comes in contact with a hydrophobic surface.

Simulations of graphene-like nanoribbons show that
small tweaks to their edge structures can drastically alter heat conduction

Computer simulations have zoomed in on the role of superplasticizers in concrete performance

Benzene-based
probes highlight two hidden binding sites on an anticancer drug target in a
multidisciplinary strategy

Computer simulations reveal every curve of the dengue capsule

Squeezing graphene is a way to control its heat conduction, paving the way to harvesting waste heat for power

Interdisciplinary study exposes how structural flaws dictate failure strength and deformation in nanosized alloys with super-resilient properties

Theoretical simulations reveal how nanoscale lubricating systems can ease friction between surfaces coated with diamond-like carbon

A computational study of human hair provides insights into the structure of its poorly understood outer surface

Mechanical failure of short nanowires is characterized by smooth, ductile deformations, while long nanowires fail catastrophically