Molecule of the Month
|Reconstructing the All-Atom Electrostatic Potential of Proteins from Coarse-Grained Descriptions|
Multiscale approaches are among the newest computational techniques used to study intermolecular interactions in proteins. Within such schemes, all-atom force fields are combined to simple coarse-grained (CG) models to reduce the typical size- and time- limits of standard molecular dynamics simulations.
This work was carried out in the group of Prof. Michele Cascella.