Predicting the conformational variability of oncogenic GTP-bound G12D mutated KRas-4B proteins at zwitterionic model cell membranes
Huixia Lu, Jordi Martı́
Abstract
Representative stable states for active methylated KRas-4B proteins at the cell membrane's interface and structural evolution of druggable pockets Switch I and Switch II along the Minimum Free-Energy Path.
Topics & Concepts
MetadynamicsGTP'KRASConformational isomerismMolecular dynamicsChemistrySmall moleculeDruggabilityEnergy landscapeComputational biologyBiophysicsBiochemistryBiologyMoleculeComputational chemistryMutationEnzymeGeneOrganic chemistryProtein Structure and DynamicsProtein Kinase Regulation and GTPase SignalingEnzyme Structure and Function