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| Indira Chandrasekhar, Swiss Federal Institute of Technology Zurich |
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Indira Chandrasekhar works in the group of Professor Wilfred F. van Gunsteren at ETH Zurich. Her research focus is to understand membrane systems using molecular dynamics simulation. She is particularly interested in the implications of the force field parameters on these complex systems.
Relevant Publications
Chandrasekhar I, Oostenbrink C, van Gunsteren WF, Simulating the physiological phase of hydrated DPPC bilayers: the ester moiety, Soft Materials 2 (1): 27-45 2004
Pereira CS, Lins RD, Chandrasekhar I, Freitas LCG, Hünenberger PH, Interaction of the disaccharide trehalose with a phospholipid bilayer: a molecular dynamics study, Biophys J 86 (4): 2273-2285 2004
Chandrasekhar I, Kastenholz M, Lins RD, Oostenbrink C, Schuler LD, Tieleman DP and van Gunsteren, WFA consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field, Eur Biophys J 32 (1): 67-77 2003
Chandrasekhar I, van Gunsteren WF, A comparison of the potential energy parameters of aliphatic alkanes: molecular dynamics simulations of triacylglycerols in the alpha phase, Eur Biophys J 31 (2): 89-101 2002
Chandrasekhar I, van Gunsteren WF Sensitivity of molecular dynamics simulations of lipids to the size of the ester carbon, Curr Sci India 81 (10): 1325-1327 2001
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Membrane Simulation: Parameterisation and Application
Indira Chandrasekhar, Swiss Federal Institute of Technology Zurich
Molecular dynamics simulations of the following systems using GROMOS96 will be presented:
* The outer membrane protein X in an aggregate of DHPC/DMPC
* The bee venom peptide melittin in a hydrated DMPC bilayer
* The endomorphic peptide leucine-enkephalin at the surface of a hydrated DMPC bilayer
* The disaccharide trehalose and a hydrated DPPC bilayer
The simulations will be discussed in the context of the force field parameters.
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