INVESTIGADORES
MILLÁN RaÚl Daniel
congresos y reuniones científicas
Título:
Manifold processing from scattered points for Molecular Simulations: A two-pendulum system (Poster)
Autor/es:
DANIEL MILLÁN; ADRIAN ROSOLEN; MARINO ARROYO
Lugar:
Cardona, Barcelona
Reunión:
Workshop; 9th Workshop on Numerical in Applied Science and Engineering 2010; 2010
Institución organizadora:
LaCàN - Universitat Politècnica de Catalunya
Resumen:
For the last years, and probably for the foreseeable future, in the area of Biophysics and Biochemistry the research efforts have been predominantly directed towards the study of the transitions between conformations of large macro-molecules. We intend to develop a computational data-driven method to automatically detect the dominant nonlinear reaction coordinate pathways and to compute useful quantities (e.g. free energy) along these trajectories allowing us to link experimental observables with simulation results. This method avoids any kind of global representation of the reaction coordinates, and important ingredients are: (1) the automatic detection of the local geometric structure of the manifold by statistical learning methods, (2) its local parameterization with smooth meshfree approximants defined on the output of the first step, (3) computing free energies along this manifold with enhanced sampling techniques. Similar ideas can be applied to meshfree thin shell analysis.