Elucidating collective variables (CVs) for biomolecular dynamics is crucial for understanding numerous biological processes. By leveraging the tensor-train data structure, a multilinear version of the...

Since 1984, The ACS Award for Computers in Chemical and Pharmaceutical Research has annually recognized outstanding individual achievement for the use of computers in education, product development, o...

npj Drug Discovery - FeatureDock for protein-ligand docking guided by physicochemical feature-based local environment learning using transformer

The increase in antimicrobial resistance presents a major challenge in treating bacterial infections, underscoring the need for innovative drug discovery approaches and novel inhibitors. Bacterial RNA...

Elucidating Collective Variables (CVs) for biomolecular dynamics is crucial for understanding numerous biological processes. By leveraging the tensor-train data structure, a multilinear version of the...