Atomistic and Locally Rigidified Energy Landscapes for Protein Folding

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• Jerelle Joseph
• Friday 20 November 2015, 12:00-12:20
• Unilever Lecture Theatre, Department of Chemistry.

If you have a question about this talk, please contact Alex Thom.

2nd Year PhD Talk

As the number of atoms in proteins increases, so too does the complexity of the underlying potential energy surface. Hence treating sets of atoms as local rigid bodies becomes appealing, since this approach reduces the number of degrees of freedom, leading to shorter computer simulation times. The usefulness of local rigidication has been demonstrated in the context of basin-hopping global optimisation, where significant reductions in mean first encounter times were observed. However, the effects of this formalism on predicted protein folding kinetics and mechanisms have not yet been benchmarked. Investigating these effects requires a systematic study of the transformation of the energy landscape as increasingly larger domains of atoms are locally rigidified and is the focus of my presentation.

This talk is part of the Extra Theoretical Chemistry Seminars series.

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