Departmental Seminar

Computational Quantification of the Molecular Flexibility and Stability of Liquids and Solutions

Dr Richard Henchman
Manchester Institute of Biotechnology and the School of Chemistry, The University of Manchester

The importance of molecular flexibility to a system's behaviour has long been recognised. However, flexibility is often only understood at a qualitative or indirect level. There is still no general way to quantify the effective number of configurations of a system, a number closely related to entropy and thus stability. The main challenges to solve are the enormous number of configurations and the strong intermolecular correlations. Here we describe a general simulation-based method to quantify molecular flexibility, entropy and thus stability. The three kinds of quantity taken from a simulation are energies, forces and atomic contacts. We show how our method predicts stability for a range of progressively more complex systems, including water, aqueous solutions, complexes and other organic liquids. The method yields extensive insight into a system's structure and dynamics, and its simplicity makes it both understandable to non-experts and scalable to large, complex systems.

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