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...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | en_US |
| Published: |
2003
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| Subjects: | |
| Online Access: | http://hdl.handle.net/1721.1/3711 |