A single semi-automatic enhanced sampling method for rare events, based on machine-learned committor functions, allows simultaneous sampling of reactive events, calculation of free energy and understa...

This study introduces a novel computational approach based on ratchet-and-pawl molecular dynamics (rMD) for accurately estimating ligand dissociation kinetics in protein-ligand complexes. By integrati...

In computational physics, chemistry, and biology, the implementation of new techniques in shared and open-source software lowers barriers to entry and promotes

Inference code for scalable emulation of protein equilibrium ensembles with generative deep learning - microsoft/bioemu

The intrinsically disordered protein α-synuclein plays a key role in the pathogenesis of Parkinson's disease (PD). We show here that the native state of α-synuclein consists of a broad distribution of...

Broad discussion is needed to chart a path forward.

In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, ef...