"Minimum MD simulation length required to achieve reliable results in free ..."

R. S. Rathore et al. (2011)

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DOI: 10.1002/JCC.21791

access: closed

type: Journal Article

metadata version: 2020-04-01

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R. S. Rathore, P. Aparoy, P. Reddanna, Anand K. Kondapi, M. Rami Reddy:
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. J. Comput. Chem. 32(10): 2097-2103 (2011)

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