This Is AuburnElectronic Theses and Dissertations

Using Molecular Dynamics to Examine the Effect of a Novel L505H Mutation on Drug-Resistant B-Raf-V600E and to Understanding the Mechanistic Role of the Mobile Loop Region in Alkanesulfonate Monooxygenase




Cronin, Nicole

Type of Degree

Master's Thesis


Chemistry and Biochemistry


Two main projects were studied in this work: 1) the effect of type I and type II inhibitors on B-Raf V600E and the B-Raf V600E-L505H mutations 2) the mechanistic role of the mobile loop in SsuD in alkanesulfonate monooxygenase. Chapter 1 describes the background of the two different systems studied. Chapter 2 describes the theory of the computational methodology used in these studies. Chapter 3 reports the results of the simulation carried out on B-Raf V600E and B-Raf V600E-L505H in order to show the differences in inhibitor binding. Chapter 4 shows the computational results pertaining to the mobility of the dynamic loop for the SsuD component of alkanesulfonate monooxygenase and its role in catalytic activity.