Browsing Public Research Data by Subject "Molecular dynamics"
Now showing items 1-3 of 3
Force field parameter sets for 16 tetrahydroquinoline ligands (The University of Nottingham, 2022-03-08)Force field parameter sets for free energy perturbation calculations of tetrahydroquinolines complexed to the first bromodomain of BRD4.
Molecular diffusion and self-assembly: Quantifying the influence of substrate hcp and fcc atomic stacking (The University of Nottingham, 2022-10-14)Molecular diffusion is a fundamental process underpinning surface-confined molecular self-assembly and synthesis. Substrate topography influences molecular assembly, alignment, and reactions; with the relationship between ...
Supramolecular heterostructures formed by sequential epitaxial deposition of two-dimensional hydrogen-bonded arrays (The University of Nottingham, 2017-05-16)Supramolecular heterostructures are formed by growing sequential layers of bi- and mono-component two-dimensional molecular arrays stabilized by hydrogen bonding. The heterostructures are formed on hexagonal boron nitride ...