Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS
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DOI: 10.1021/acs.jcim.1c00909
Abstract: We describe a step-by-step protocol for the computation of absolute dissociation free energy with GROMACS code and PLUMED library, which exploits a combination of advanced sampling techniques and nonequilibrium alchemical methodologies. The computational protocol has… read more here.
Keywords: dissociation free; free energy; virtual double; absolute dissociation ... See more keywords