Browsing High Performance Computation for Engineered Systems (HPCES) by Subject "bimolecular charge optimization"

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    • Fast Methods for Bimolecular Charge Optimization 

      Bardhan, Jaydeep P.; Lee, J.H.; Kuo, Shihhsien; Altman, Michael D.; Tidor, Bruce; e.a. (2003-01)
      We report a Hessian-implicit optimization method to quickly solve the charge optimization problem over protein molecules: given a ligand and its complex with a receptor, determine the ligand charge distribution that minimizes ...