I'd start with the pioneers of protein sequence and structural bioinformatics -- the foundation of protein structure prediction & computational design. Margaret Dayhoff, Dame Janet Thornton, Jane Richardson, Helen Berman, Ruth Nussinov, Anna Tramontano, Christine Orengo & more.
Can someone please start a thread of women in protein design? It's not my field so I can't immediately tag accounts but it would be a nice way to bring attention, especially in light of the currently all-male Nobel run this year. Happy to amplify for reach. TYIA!