Abstract
Many computational approaches for large biomolecular systems renormalize the role of the solvent into the definition of effective inter-residue interactions by coarse-grained models to access biologically relevant time-scales. However, the discrete nature of water and its effects on protein stability, dynamics and function cannot be explored in a predictive way with models that implicitly describe the solvent. We present here, a new off-lattice coarse-grained protein-like polymer model combined with a coarse-grained water model to correctly capture the solvent contribution in determining the stability of the collapsed state and molecular interactions.
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