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Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths
Unravelling the interactions between small molecules and liposomal bilayers via molecular dynamics and thermodynamic modelling
Combining machine learning and molecular simulations to predict the stability of amorphous drugs
Understanding the impact of ammonium ion substitutions on heterogeneous ice nucleation
Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation
Generating Protein Folding Trajectories Using Contact-Map-Driven Directed Walks
Understanding the Emergence of the Boson Peak in Molecular Glasses
Levering Genetic Algorithms to Maximise the Predictive Capabilities of the SOAP Descriptor
Minimalistic ice recrystallisation inhibitors based on phenylalanine
The role of structural order in heterogeneous ice nucleation
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