Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors

Vincent Zoete, Olivier Michielin, Martin Karplus. Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors. Journal of Computer-Aided Molecular Design, 17(12):861-880, 2003.

Authors

Vincent Zoete

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Olivier Michielin

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Martin Karplus

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