August 1, 2012

SIRAH x Proteins


We are developing a new CG model for proteins consistent with the existing parameters for DNA, solvent and electrolytes.

This model uses long range electrostatics (PME) with an unbiased secondary structure representation (no initial topological constraints are imposed). 

This set of parameters can allow not only for a correct modelling of peptides and protein structures in aqueous solution, but also to consider explicitly the effects related with the ionic strength of the environment.

The first version of this force field will be released in the next months.


Leonardo Darre.