Comprehensive molecular dynamics study of how lipids modulate structure and functions of membrane Transporters

Paween Mahinthichaichan, University of Illinois at Urbana-Champaign

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Paween Mahinthichaichan, Rezvan Shahoei, Mrinal Shekhar, Shashank Pant, Sepehr Dehghanighahnaviyeh, Karanpal Kapoor, Ali Rasouli, Tianle Chen

The overarching goal of the project is to address the fundamental question of how lipid-protein interactions shape the conformational landscape governing the transport mechanism in human glucose transporters (GLUTs). GLUTs, the predominant glucose transporter in human cells, play a fundamental role in cellular sugar homeostasis, and are therefore of high relevance to human physiology and disease. Hence elucidation of membrane effects on the varied GLUT conformations remains of paramount interest for drug discovery and general understanding of transport mechanism. Taking advantage of their structural information from X-ray crystallography and our extensive simulation studies, new molecular dynamics simulations are proposed to elucidate the influence of lipids on the conformational dynamics of two human GLUTs, GLUT1 and GLUT3. These new simulations are to be performed in modeled lipid bilayers closely resembling cellular membrane environments.