Zoe Cournia’s Topic
TITLE: Molecular Dynamics simulations of an oncogenic protein
High-Performance Computing has lately enabled multimillion atom simulations in nanoscale systems. In this project, we will use using Molecular Dynamics simulations to simulate KRAS, a protein mutated in 70% of human cancers in contact with a model cell membrane. The goal of this project is to gain an atomistic and quantitative understanding of the binding conformational landscape of the wild type and G12D mutant K-Ras with the membrane. The dynamics and structural evolution of this oncogenic protein, as described by our simulations, might reveal possible binding pockets, which will be then exploited in order to design small molecules that will target only the oncogenic mutant protein.
NAME & POSITION OF THE SUPERVISOR:
Zoe Cournia, Investigator C
LAB/GROUP, DEPARTMENT, INSTITUTION where the thesis will be executed:
Molecular Modeling and Drug Design Lab, http://www.drugdesign.gr
Biomedical Research Foundation, Academy of Athens