Speaker
Prof.
Alessandra Villa
(Karolinska Institutet)
Description
Parametrization strategy in biomolecular atomistic force
field. Design strategies to build a coarse grained model
(mapping scheme, potentials, solvent description). Approach
used to parametrize CG potentials (with attention to
non-bonded interactions). Backmapping. Transferability
problems. Example from a fragment-based coarse grained model
for peptide. Brief introduction of possible approach to
access multi-scale modeling.
