A generalized Langevin dynamics approach to model solvent dynamics effects on proteins via a solvent-accessible surface. The carboxypeptidase A inhibitor protein as a model

• A generalized Langevin dynamics (GLD) scheme is derived for (bio)macromolecules having internal structure, arbitrary shapes and a size larger than solvent molecules (i.e. proteins). The concept of solvent-accessible surface area (SASA) is used to incorpor

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computer simulation of proteins; generalized langevin dynamics; solvation effects; potato carboxypeptidase inhibitor; MOLECULAR-DYNAMICS; POTATO; SOLVATION; ENERGY; MINIMIZATION; PARAMETERS; SIMULATION; WATER

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