Machine Learning on the Free Energy Landscape of p53 Captured with Energy Vectors from MD Simulations

Abstract: The Free Energy Landscape (FEL), a representation of the energetic configurational space underlying the thermodynamics and kinetics of any molecular process, can be used to describe the conformational substate selection processes of molecules. Therefore in the case of a mutated molecule, if the FEL can be restored to an active state, a major challenge … Read more

Molecular Dynamics Simulations of the Isoforms of p53

Abstract: The p53 gene acts as a tumor suppressor by inducing growth arrest or apoptosis during the cell cycle. Mutations of p53 are responsible for about half of all human cancers. Extensive research has been done on the resulting protein and, more specifically, the protein’s DNA binding domain. Humans have nine isoforms of p53: the … Read more