PhD studentship: Modelling the nucleation of conformational polymorphs from solution using enhanced-sampling methods


Closing date: 1 March 2021

This studentship is focussed on the application of enhanced sampling techniques (Metadynamics, and Adiabatic Bias Molecular Dynamics) to investigate the nucleation from solution of conformational polymorphs of organic molecules. The project will aim to elucidate molecular mechanisms at the basis of the conformational selection process taking place during the assembly of conformational polymorphs, a process that affects vast majority of technologically relevant organic crystalline products.
The project will have a method development component cantered around the definition of generally applicable order parameters based on the probability density of molecular descriptors, inspired by those employed by Gimondi et al [1] and Gobbo et al. [2]. The PhD project is partially funded by, and in collaboration with XtalPi.
[1] I Gimondi, M Salvalaglio, Molecular Systems Design & Engineering 3 (1), 243-252
[2] G Gobbo, MA Bellucci, GA Tribello, G Ciccotti, BL Trout, J. of chemical theory and comput. 14 (2), 959-972 (2018)

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