The Nobel prizewinner used quantum and molecular mechanics to model the dynamics of complex chemical systems.

Discover the potential of macrocycles in drug discovery: flexible, cell-permeable molecules targeting undruggable proteins.

Scientists have used deep learning to design new proteins that bind to complexes involving other small molecules like hormones or drugs, opening up a world of possibilities in the computational design ...

Most mutations which cause disease by swapping one amino acid out for another do so by making the protein less stable, according to a massive study of human protein variants published today in the ...