Developing methods for quantitatively accurate modelling of macromolecules and polymeric materials
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This thesis includes molecular dynamics simulations of proteins and a variety of polymers, utilising enhanced sampling methods, the use of polarisable forcefields or the inclusion of quantum chemical data in the simulations to improve accuracy. Dynamic viscosities of ionic liquids and diffusion within ion exchange membranes are simulated to within 5% of experimental values.
创建时间：
2023-01-03
