A selectively enhanced multicanonical molecular dynamics method for conformational sampling of peptides in realistic water molecules

We propose an efficient conformational sampling method for biological macromolecules in explicit water molecules, called the selectively enhanced multicanonical method. This method selectively enhances the sampling efficiency in the energy space for the solute–solute and solute–water interactions by using the multicanonical algorithm, while it restrains the sampling of the water–water energy space. We applied the current method and the conventional multicanonical method to a model peptide in water and showed that much less computation time was required for the current method than for the conventional one and the distributions at 300 K obtained by these two methods, are in good agreement.