2 papers
q-bio.BM2023
Billion-years old proteins show the importance of N-lobe orientation in Imatinib-kinase selectivity
Zahra Shamsi, Diwakar Shukla
The molecular origins of proteins' functions are a combinatorial search problem in the proteins' sequence space, which requires enormous resources to solve. However, evolution has…
q-bio.BM2017
REinforcement learning based Adaptive samPling: REAPing Rewards by Exploring Protein Conformational Landscapes
Zahra Shamsi, Kevin J. Cheng, Diwakar Shukla
One of the key limitations of Molecular Dynamics simulations is the computational intractability of sampling protein conformational landscapes associated with either large system s…