Background Resistance to chemotherapy and molecularly targeted therapies is a major
factor in limiting the effectiveness of cancer treatment. In many cases, resistance can be
linked to genetic changes in target proteins, either pre-existing or evolutionarily selected
during treatment. Key to overcoming this challenge is an understanding of the molecular
determinants of drug binding. Using multi-stage pipelines of molecular simulations we can
gain insights into the binding free energy and the residence time of a ligand, which can …