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Minimum MD simulation length required to achieve reliable results in free energy perturbation calculations: Case study of relative binding free energies of fructose-1, 6-bisphosphatase inhibitors.

R. S. RathoreP. AparoyP. ReddannaAnand K. KondapiM. Rami Reddy
Published in: J. Comput. Chem. (2011)
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