October 17, 2016

The Coarse-Grained SIRAH force field now includes Calcium ions!

--> We recently incorporated parameters to simulate Ca2+ ions in a fully unbiased fashion. vdW parameters are set in such a way that a large radius is used to interact with solvent, while Calcium-protein contacts are calculated with a smaller size. This allows negative moieties to coordinate Ca2+ mostly because of electrostatic stabilization and without imposing specific constraints. Use of these parameters in a Calmodulin system helped to rationalize the effect of an Ataxia-related point mutation in PMCA3 (click here to see the publication).