THE STRUCTURE AND DYNAMICS OF HER2 MONOMER IN HYDRATED LIPID BILAYER USING COARSE-GRAINED MODELLING METHOD AND FREE ENERGY ANALYSIS

• Main Author: Dewi Purnawati, Retno
• Format: Theses
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/77537
• Institution: Institut Teknologi Bandung

HER2 is a receptor membrane that functioned as a signal transmitter. HER2 overexpression found in 20-30% of breast cancer. Breast cancer treatment caused by HER2 can be done by giving trastuzumab as an antibody. In this study, we want to observe the effect of trastuzumab on structure, dynamic, and stability of HER2 monomer in membrane. Molecular dynamics simulations were performed using residue-based coarse-grained (RBCG) modeling method and MARTINI force field. After they were equilibrated for 20 ns, structure of extracellular domain without trastuzumab had larger transformation than the complex form. The existence of trastuzumab attracted transmembrane domain to move closer to extracellular domain. Furthermore, free energy analysis using FEP method was used to observe the effect of trastuzumab. The results show that the existence of trastuzumab increased the stability of HER2 monomer.