Fast Methods for Bimolecular Charge Optimization

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 the electrostatic free energy of binding. The new optimization couples bou...

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Váldodahkkit: Bardhan, Jaydeep P., Lee, J.H., Kuo, Shihhsien, Altman, Michael D., Tidor, Bruce, White, Jacob K.
Materiálatiipa: Artihkal
Giella:en_US
Almmustuhtton: 2003
Fáttát:
Liŋkkat:http://hdl.handle.net/1721.1/3711