Molecule of the Month
September 2008
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.
The all-atom electrostatic potential of a protein can be reconstructed starting just from the topology of the CG beads. This allows a more rigorous description of the long-range interactions both in CG models and in hybrid all-atom/CG approaches.

This work was carried out in the group of Prof. Michele Cascella.


  • M. Cascella, M. A. Neri, P. Carloni, M. Dal Peraro;
    "Topologically Based Multipolar Reconstruction of Electrostatic Interactions in Multiscale Simulations of Proteins"
    J. Chem. Theory Comput., 4, 1378-1385, (2008); doi:10.1021/ct800122x.