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In this work, we developed the CHARMM all-atom force field parameters for the nonstandard biological residue chalcone, followed by the standard protocol for the CHARMM27 force field development. Target data were generated via ab initio calculations at the MP2/6-31G* and HF/6-31G* levels. The reference data included interaction energies between water and the model compound F (a fragment of chalcone)...
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