INVESTIGADORES
MILLÁN RaÚl Daniel
congresos y reuniones científicas
Título:
Nonlinear dimensionality reduction methods for accelerated molecular dynamics (Poster)
Autor/es:
DANIEL MILLÁN; CARLOS BRAGA; BEHROOZ HASHEMIAN; MARINO ARROYO
Lugar:
Barcelona
Reunión:
Conferencia; Barcelona BioMed Conferences: Macromolecular Dynamics; 2011
Institución organizadora:
Institute for Research in Biomedicine
Resumen:
Reaction coordinates are important to rationalize the behavior of complex biomacromolecules, as well as to drive accelerated sampling methods. However, identifying meaningful reaction coordinates is far from obvious. We propose a method that automatically identifies low dimensional nonlinear reaction coordinates on the basis of MD trajectories or other ensembles characterizing the large deviation flexibility of the molecule. These data-driven (as opposed to insight-driven) reaction coordinates provide a mechanistic and collective description of the motions, and can drive accelerated MD.