Physics Seminar_

A GPS navigator for the free energy landscape, used to characterise the chirality switch of DNA in high salt concentration

Talk by Dr. Josh Berryman at the University of Luxembourg Tuesday, 25th September 2012 at 16h15

Sets of free energy differences are useful for finding the equilibria of chemical reactions, while absolute free energies have little physical meaning, however finding the relative free energy by subtraction of absolute free energies is a valuable strategy in certain cases. We present calculations of absolute free energies of biomolecules, using a combination of the well-known Einstein Molecule method (for treating the solute) with a conceptually related liquid method of recent genesis (for treating the solvent and counterions). The approach is based on thermodynamic integration from a detailed atomistic model to one which is simplified but analytically solvable, thereby giving the absolute free energy as that of the tractable model plus a correction term found numerically. An example calculation giving the free energy with respect to salt concentration for the B- and Z-isomers of duplex DNA in explicit solvent and counterions is presented.

Next Physics Seminars
• Tuesday, 9th October 2012 To be precised at Belval, 16h15
• Monday, 22nd October 2012 Dr. Takahiro Sagawa at Limpertsberg, 16h15 How to Reconcile Maxwell’s Demon with the Second Law?
• Tuesday, 23rd October 2012 Prof. Dr. Andreas Schreyer at Limpertsberg, 16h15 To be precised
• Tuesday, 6th November 2012 Prof. Peter Würfel at Belval, 16h15 Thermodynamics of Solar Cells
• Monday, 12th November 2012 Prof. Angel Rubio at Limpertsberg, 15h00 To be precised
• Tuesday, 13th November 2012 Prof. Wim Bouwman at Limpertsberg, 16h15 To be precised
• Tuesday, 20th November 2012 Dr Aiden Taylor at Belval, 16h15 Analytical Electron Microscopy and its Application to Photovoltaic Materials
• Tuesday, 4th December 2012 Dr. Paddy Royall at Limpertsberg, 16h15 Structure and kinetics in the freezing of nearly hard spheres
• Tuesday, 18th December 2012 Asst.-Prof. Dr. Roland Sanctuary at Belval, 16h15 Linear and nonlinear rheological properties of two colloidal model liquids

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