H. Larry Scott Professor of Physics Professor of Physics
	B.S.:	Purdue University
	Ph.D.:	Purdue University
	Office:	182C Life Sciences
	Phone:	312.567.3730       Fax:  312.567.3494
	e-mail:	scotth@iit.edu
	Scott's Web page

Professional Interests

My major research interest is in theoretical modeling and computer simulation of lipid bilayers and model biological membranes. I have used both the Configurational Bias Monte Carlo Method (CBMC) and Molecular Dynamics (MD) to simulate lipid bilayers in water. The simulations provide a wealth of detailed information about the atomic level properties of water and lipid molecules which can be compared with experiment, and can be used to help to construct better theoretical models. Current simulations being done by my group and collaborators at the national Center for Supercomputing Applications (NCSA) at the University of Illinois involve the properties of cholesterol in lipid membranes of heterogeneous composition. In order to understand the structure and organization of lipid "rafts" we have run simulations of up to 1600 lipid or cholesterol molecules, and 52,000 water molecules. The size of the simulation cell is about the same size as observed nano-domains, or "rafts" which play important functional roles in membranes. Other current work involves importing data from atomic level simulations to a coarse-grained Langevin Dynamics model for lateral domain formation in lipid mixtures. This involves the calculation of effective interaction parameters from the atomistic simulations, and inputting them into a Self-Consistent Mean Field model for lipid bilayers. We have used this approach to shed new light on the nature of the lateral organization of cholesterol in lipid membranes and, in future work, will apply the method to lipid rafts.

Representative Publications

• Molecular-dynamics simulation of a ceramide bilayer, with S. A.Pandit, S. A J. Chem. Phys., 124 :014708 (2006)
  
  
• Self-consistent Mean Field Model Based on Molecular Dynamics: Application to Lipid- cholesterol Bilayers.'' , with G. Khelashvili and S. Pandit, J. Chem. Phys. 123, 034910 (2005)
  
  
• Sphingomyelin-Cholesterol domains in phospholipid membranes with S. Pandit, R. Jay Mashl, S. W. Chiu, S. Vasudevan, and E. Jakobsson, Biophys J, J 87, 1092-1100 (2004)
  
  
• Simulation of early stages of domain nano-domain formation in mixed lipid bilayers of sphingomyelin, cholesterol, and dioleylphosphatidylcholine”, with S. Pandit and E. Jakobsson, Biophys J. 87, 3312 - 3322 (2004)
  
  
• Modeling the lipid component of membranes , Curr. Op. Struct. Biol. 12. 495-503 (2002)
  
  

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