Methodical problems of coarse-grained-type molecular dynamics, namely, rigid-body molecular dynamics (RB MD), are studied by investigating the dynamics of nanosized molecular vehicles called nanocars ...

The AlphaFold 3 competitor from MIT predicts molecular binding affinity at unprecedented speed and accuracy, offering a powerful open-source tool for commercial drug discovery.

As a promising way to reduce the temperature for conventional thermolysis, plasmon-induced photocatalysis has been utilized for the dehydrogenation of methane. Here we probe the microscopic dynamic ...