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机译:Leveraging the sampling efficiency of RE-EDS in OpenMM using a shifted reaction-field with an atom-based cutoff
Swiss Fed Inst Technol;
MOLECULAR-DYNAMICS SIMULATIONS; FREE-ENERGY CALCULATIONS; SOLVATION FREE-ENERGIES; PARTICLE MESH EWALD; BIOMOLECULAR SIMULATION; FORCE-FIELD; EXPLICIT-SOLVENT; GROMOS SOFTWARE; AM1-BCC MODEL; WATER;