The work is published in the journal Structural Dynamics ... "We rely solely on initial protein sequences and ligand SMILES strings." SMILES, the Simplified Molecular Input Line Entry System ...

“We rely solely on initial protein sequences and ligand SMILES strings.” SMILES, or the Simplified Molecular Input Line Entry System ... by equivariant diffusion-based generative models,” is published ...

"We rely solely on initial protein sequences and ligand SMILES strings." SMILES, or the Simplified Molecular Input Line Entry System, is a longstanding specification of the structure of molecules ...

In conjunction with molecular dynamics and Monte Carlo simulations, they have enabled the calculation of free energy changes for wide-ranging phenomena including fundamental solution thermodynamics, ...