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Description

Bryceson YT, March ME, Ljunggren H-G, Long EO

2008;121(Pt 22):368392

2008), to balance the solvent around the proteinligand complex at the desired temperature and pressure, two phases of equilibration were carried out using two-step simulations (NVT and NPT) ensemble by LEAPFROG algorithm for 100 ps using a V-rescale modified Berendsen thermostat for both support parameter files, the protein was fixed in place while the solvent is allowed to move freely across it

Oxidative stress induces the oxidation of Cys151, Cys273 and Cys288 in two domains of the negative regulator Keap1, inducing its conformational change and disruption of the Nrf2/Keap1 interaction (82)