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Is the bias introduced in a FEP calculation by parameterizing a QM reaction acceptable? Comparison with Car–Parrinello MD/AMBER results for the second proton transfer in triosephosphate isomerase (TIM)
Giuliano Alagona, Silvio Campanile, Caterina Ghio, Dafne MolinVolume:
729
Year:
2005
Language:
english
Pages:
9
DOI:
10.1016/j.theochem.2005.03.046
File:
PDF, 490 KB
english, 2005