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λ-dynamics is a new method developed on the basis of the widely used free energy perturbation method (FEP) and the umbrella sampling method. It differs from the FEP method by introducing multiple parameters λi, instead of only one λ, which are assigned to different types of energy...
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The purpose of replica-exchange molecular dynamics is to provide adequate sampling of a wide conformational space MD simulation. In MD simulations, especially for biomolecules, the energy landscape often contains large energy barriers that will trap the system in saddle points, or local minima. In order...