Supercomputer Maps Molecular Blueprint for Repairing Damaged DNA

Scientists used the Summit supercomputer to simulate the pre-incision complex (PInC), a critical component in the nucleotide excision repair (NER) pathway. NER is a complex molecular mechanism that repairs damaged DNA in three stages: recognition, verification, and repair. Each stage involves different protein complexes. Researchers built a 3D model of PInC using various biophysical techniques and AlphaFold2 for structure prediction, and then used molecular dynamics simulations to reveal its dynamic properties and functional mechanisms. This research sheds light on genetic disorders related to NER, such as xeroderma pigmentosum and Cockayne syndrome, and provides crucial insights for developing novel treatments.