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)

Journal of Molecular Structure: THEOCHEM

Volumn 729, Issue 1-2 SPEC. ISS., 2005, Pages 131-139

  Alagona, Giuliano ^a   Campanile, Silvio ^a   Ghio, Caterina ^a   Molin, Dafne ^a  

^a AREA DELLA RICERCA   (Italy)

Author keywords

Ab initio calculations; CPMD MM; Enzyme catalysis; QM FEP; Theoretical study

Indexed keywords

EID: 24344466406     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2005.03.046     Document Type: Conference Paper

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