INVESTIGADORES
AVILA Cesar Luis
congresos y reuniones científicas
Título:
Development of a multiscale framework to study the energetics of protein dynamics in protein-protein interactions
Autor/es:
DRESCHEL NJD; AVILA CL; VILLÀ-FREIXA J
Lugar:
Long Beach, California
Reunión:
Encuentro; 3DSIG 2012 ISMB/ECCB; 2012
Institución organizadora:
International Society for Computational Biology
Resumen:
A multiscale framework is presented that enables a fast sampling of the conformational space of proteins using a physics-based coarse-grained force-field which is based and made compatible to the Amber force-field series. The coarse-grained energies are in good agreement with all-atom Amber energies leading to a similar exploration of the respective conformational spaces. Deviating energetics are corrected with a multiscale free energy perturbation.