Molecules are not static structures. In recent years, a strong interest has emerged with respect to NMR-based descriptions of flexible biomolecules in solution, as opposed to the conventional determination of static average structures. Efforts from different research groups have yielded a number of significant developments in methods for determining conformational ensembles from NMR data. We have developed an approach called "miniCarlo" which performs conformational calculations (energy minimization and Metropolis Monte Carlo simulations) on nucleic acids. Similar to conventional Molecular Dynamics (MD) simulation packages (e.g., AMBER), miniCarlo uses Cartesian coordinates of individual atoms to calculate the conformational energy of a molecule. More information is available on the miniCarlo home page.
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