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

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

A. de La Lande ¹ J. Maddaluno ² O. Parisel ¹ A. Darden ³ J. Piquemal ¹

1 LCT - Laboratoire de chimie théorique

2 INC - Institut de Chimie du CNRS

3 NIEHS - National Institute of Environmental Health Sciences

Document type :

Journal articles

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

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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

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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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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