A Monte Carlo simulation method for globular proteins, called extended-scaled-collective-variable (ESCV) Monte Carlo, is proposed. This method combines two Monte Carlo algorithms known as entropy-samp
All-atom MD simulations and pre-analyzed data of the Vav1 AD construct: 1) the `trajectories.tgz` directory contains all the molecular simulations (exploratory MD, MD shootings from different loca
The WS22 database provides a collection of molecular datasets that explores a broad configurational space of flexible organic molecules with varying sizes and complexity. It includes several chemical
