Curuksu, Jeremy2012-06-012012-06-012012-06-01201210.1007/s00285-011-0432-6https://infoscience.epfl.ch/handle/20.500.14299/81228WOS:000303867500001Computer simulations of biomolecules such as molecular dynamics simulations are limited by the time scale of conformational rearrangements. Several sampling techniques are available to search the multi-minima free energy landscape but most efficient, time-dependent methods do generally not produce a canonical ensemble. A sampling algorithm based on a self-regulating ladder of searching copies in the dihedral subspace is developped in this paper. The learning process using short-and long-term memory functions allows an efficient search in phase space while combining a deterministic dynamics and stochastic swaps with the searching copies conserves a canonical limit. The sampling efficiency and accuracy are indicated by comparing the ansatz with conventional molecular dynamics and replica exchange simulations.enAdaptive samplingConvergence of molecular dynamicsReplica exchangeDihedral anglesMolecular-DynamicsSimulationstext::journal::journal article::research article