A coarse-grained model for polyethylene glycol (PEG) in water has been developed using a combination of the iterative Boltzmann inversion (IBI) methodology and a suitable coarse-grained water potential. The combined coarse-grained model is shown to be effective in reproducing the properties of single chains in bulk water and multiple chains across a series of chain lengths and concentrations, a...

Shape-based coarse graining of proteins permits anisotropic intermolecular interactions modulating protein solubility. Together with the ion–protein dispersion, it allows calculation theB22coefficients without experimental fitting.

For many complex dynamical systems, a separation of scales prevails between the (microscopic) level of description of the available model, and the (macroscopic) level at which one would like to observe and analyze the system. For this type of problems, an “equation-free” framework has recently been proposed. Using appropriately initialized microscopic simulations, one can build a coarse-grained...

This paper extends the authors earlier proposal for providing Ada with support for fine-grained parallelism with an execution model based on the concept of ab-stract executors, detailing the progress guarantees that these executors must pro-vide and how these can be assured even in the presence of potentially blocking operations. The paper also describes how this execution model can be applied ...