Computational_Microscope Archives

Is Molecular Dynamics the Future of Nanoengineering of Construction Materials?

Molecular dynamics to design roads, bridges, and houses? Yes, through nanoengineering of construction materials.

Diamonds aren’t forever; they will eventually turn back into graphite. How does the phase transition from graphite to diamond and back unfold?

CRISPR-Cas9: the gene editing tool reshaping our era. How does it cleave the DNA? Let’s take a peep through the computational microscope.

How is the concept of scientific understanding evolving in the age of AI? What exactly does this entail, and why does it matter?

What’s actually going on at the molecular level when geckos get their Spider-Man on? Coarse-grained simulations provide an answer.

To a quantum chemist, every science problem looks like a quantum chemistry problem. Enter ReaxFF molecular dynamics.

All-atom molecular dynamics simulations of the SARS-CoV-2 virus, featuring 305 million atoms! Is that even possible? Yes, it is.

Can we really investigate enzymatic reactions and estimate their activation energies with quantum chemistry? Let’s talk “cluster approach.”