The [FeFe]-hydrogenase enzymes are some of the best catalysts know for generating hydrogen. We have an ongoing programme to understand how their chemistry works, and to...
The quality of amorphous molecular morphologies obtained with a recently introduced coarse-grained model, representing molecules in terms of connected anisotropic beads (Phys. Chem. Chem. Phys. 2019,
We present an implicit solvent coarse-grained (CG) model for quantitative simulations of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayers. The absence of explicit solvent enables membr
A predictive model is proposed for the mobility acceleration factor, defined as ratio of the coarse-grained (CG) diffusion coefficient to the all-atom (AA) diffusion coefficient, in polymer melt syste
Entropy-driven demixing transitions play an important role in a variety of phenomena in solution chemistry, in mixtures of ionic liquids, in polymers, and in biosystems. A simple coarse-grained model
