Dataset I related to publication: Beyond KRAS(G12C): biochemical and computational characterization of sotorasib and adagrasib binding specificity and the critical role of H95 and Y96

MD simulation data (sotorasib and adagrasib in complex with NRAS(WT) and KRAS(WT)) related to publication: "Beyond KRAS(G12C): biochemical and computational characterization of sotorasib and adagrasib binding specificity and the critical role of H95 and Y96". ACS Chem. Biol. 2024, XXXX, XXX, XXX-XXX https://pubs.acs.org/doi/10.1021/acschembio.4c00315 The .zip files contain raw Desmond simulation trajectories of KRAS(WT) or NRAS(WT) in complex with adagrasib or sotorasib [5 replicas; each 5 us] (-out.cms files and trajectories). Related datasets: 10.5281/zenodo.10781452