Molecular dynamics
A twist in the tale of stapled peptides
15 May 2025A new molecular dynamics study reveals how some stapled peptides shapeshift to slip through cellular barriers and target key disease-related proteins within cells.
Simulating a water droplet
2 Apr 2021An integrated simulation model provides a clearer picture of what happens when a water droplet comes in contact with a hydrophobic surface.
Taking the edge off of nanoscale heat
31 Oct 2018Simulations of graphene-like nanoribbons show that
small tweaks to their edge structures can drastically alter heat conduction
A hard look at polymers in cement mix
24 Jun 2018Computer simulations have zoomed in on the role of superplasticizers in concrete performance
Getting binding pockets out of hiding
18 Apr 2017Benzene-based
probes highlight two hidden binding sites on an anticancer drug target in a
multidisciplinary strategy
Molecular ‘movie’ reels viral envelope into shape
24 Jan 2017Computer simulations reveal every curve of the dengue capsule
Graphene-based thermal modulators
14 Jun 2016Squeezing graphene is a way to control its heat conduction, paving the way to harvesting waste heat for power
Cracking the mystery of flaws
9 Jun 2015Interdisciplinary study exposes how structural flaws dictate failure strength and deformation in nanosized alloys with super-resilient properties
Diamonds in the crush
12 Aug 2014Theoretical simulations reveal how nanoscale lubricating systems can ease friction between surfaces coated with diamond-like carbon
Shining light on hair composition
15 Jan 2013A computational study of human hair provides insights into the structure of its poorly understood outer surface
The long and short of breaking
11 Sep 2012Mechanical failure of short nanowires is characterized by smooth, ductile deformations, while long nanowires fail catastrophically