INVESTIGADORES
MASONE Diego Fernando
congresos y reuniones científicas
Título:
A hybrid CG/AA docking refinement approach
Autor/es:
DIEGO MASONE
Lugar:
Barcelona
Reunión:
Seminario; BSC Life Science Department Internal Seminar; 2010
Institución organizadora:
Barcelona Supercomputing Center
Resumen:
Many interesting physical phenomena occur on length and time scales that are not accessible by atomistic molecular simulations. By introducing a coarse graining of the degrees of freedom, coarse-grained models allow the study of larger scale systems for longer times. A general and multi-scale procedure to design a hybrid CG/AA force field that gathers the benefits of both approaches might include an atomistic description of the region of interest and a coarse-grained description of the overall system.
