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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

L.RigatoM.FrisonV.DAmbrosioM.SartoreG.AvogaroA.et al (2025)