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

doi:10.1007/s12539-010-0096-8

Journal articles

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, 3} O. Parisel ¹ A. Darden ⁴ J. Piquemal ¹

1 LCT - Laboratoire de chimie théorique

2 INC - Institut de Chimie du CNRS

3 Institut de Recherche en Chimie Organique Fine

4 NIEHS-NIH - National Institute of Environmental Health Sciences [Durham]

Document type :

Journal articles

Domain :

Chemical Sciences

Chemical Sciences / Theoretical and/or physical chemistry

Chemical Sciences / Organic chemistry

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https://hal.archives-ouvertes.fr/hal-02126831
Contributor : Jean-Philip Piquemal Connect in order to contact the contributor
Submitted on : Sunday, May 12, 2019 - 11:17:43 PM
Last modification on : Thursday, March 31, 2022 - 8:20:01 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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