News articles published in March

Our recent focus on Covid19, Coronavirus research together with outreach from our community and partners like: Nvidia, PCMR, Github, Razer, Intel, Ubisoft and more. Has led to some interest from…

Read more

Investigating Cryptic Binding Sites by Molecular Dynamics Simulations.

ConspectusThis Account highlights recent advances and discusses major challenges in investigations of cryptic (hidden) binding sites by molecular simulations. Cryptic binding sites are not visible in protein targets crystallized without a ligand and only become visible crystallographically upon binding events. These sites have been shown to be druggable and might provide a rare opportunity to target difficult proteins. However, due to their hidden nature, they are difficult to find thro…

Read more

Microcanonical coarse-graining of the kinetic Ising model.

We propose a scheme for coarse-graining the dynamics of the 2-D kinetic Ising model onto the microcanonical ensemble. At subcritical temperatures, 2-D and higher-dimensional Ising lattices possess two basins of attraction separated by a free energy barrier. Projecting onto the microcanonical ensemble has the advantage that the dependence of the crossing rate constant on environmental conditions can be obtained from a single Monte Carlo trajectory. Using various numerical methods, we com…

Read more