Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis

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https://hal.archives-ouvertes.fr/hal-02126831
Contributor : Jean-Philip Piquemal <>
Submitted on : Sunday, May 12, 2019 - 11:17:43 PM
Last modification on : Wednesday, May 15, 2019 - 3:51:37 AM

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A. de La Lande, J. Maddaluno, O. Parisel, A. Darden, J. Piquemal. Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis. INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 2010, 2 (1), pp.3-11. ⟨10.1007/s12539-010-0096-8⟩. ⟨hal-02126831⟩

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