Simulation of Reversible Transitions in Multifunctional Biomolecules: the Energy Landscape Perspective

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• Daniel Sharpe, University of Cambridge
• Wednesday 07 November 2018, 14:40-15:00
• Department of Chemistry, Cambridge, Unilever lecture theatre.

If you have a question about this talk, please contact Lisa Masters.

First Year PhD Report

Many complex transitions in biomolecules occur on long timescales and involve large-scale collective movements that preclude the use of low-dimensional projections of the free energy landscape. Such problems present challenges for many conventional dynamics-based simulation methods. Here we use discrete path sampling to model reversible transitions in biomolecular systems. Thermodynamic and kinetic information contained within the energy landscapes allows insight into how structural changes between competing morphologies are modulated, and is important for the rational design of multifunctional biomaterials and understanding of natural biomolecule function. Examples include helical transitions in artificial DNA , folding of G-rich DNA hairpins and strand slippage in DNA .

This talk is part of the Theory - Chemistry Research Interest Group series.

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