By Pietro Cozzini, Glen E Kellogg, David E Thurston, Stefano Lorenzetti, Laura Narciso, Martin Safo, Javier Luque, Xavier Barril, Francesca Spyrakis, Ruben Abagyan, Wayne B Bosma, Michael Appell, Yan Zhang, Chris Arnatt, Chiara Dall'Asta, Andrea Faccini, Gia
Content material: Preface; advent; Nuclear receptors: connecting human well-being to the surroundings; Structural facets, execs and cons of structural information as a base for computational investigations; Protein constitution Prediction and research with Constraint good judgment Programming; Molecular Dynamics: a device to appreciate Nuclear Receptors; Docking, screening and selectivity prediction for small molecule nuclear receptor modulators; Quantum chemical stories of estrogenic pollutants; Fluorescent rats to check computational stories; Homology modeling reviews of a Nuclear G-protein Coupled Receptor GPER; From computational simulations on NR to chemosensors for foodstuff safeguard
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Extra resources for Computational Approaches to Nuclear Receptors From Computational Simulation to In Vivo Experiments
These ligands are known to bind to NRs causing subtle but critical changes in the shape of their receptors, resulting in conformational changes that lead to differing patterns of interactions with co-activators/co-repressors/ other transcription factors. The major challenge of NR-based drug discovery is thus how to design either pure agonists or pure antagonists for their respective beneficial effects while avoiding other undesirable effects. Most attempts to overcome this challenge have been blocked by the lack of experimental structural data, from either NMR spectroscopy or X-ray crystallography, which would light the way to rational drug design.
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Computational Approaches to Nuclear Receptors From Computational Simulation to In Vivo Experiments by Pietro Cozzini, Glen E Kellogg, David E Thurston, Stefano Lorenzetti, Laura Narciso, Martin Safo, Javier Luque, Xavier Barril, Francesca Spyrakis, Ruben Abagyan, Wayne B Bosma, Michael Appell, Yan Zhang, Chris Arnatt, Chiara Dall'Asta, Andrea Faccini, Gia