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• W2006684374 abstract "We show that the hybrid quantum mechanical/effective fragment potential (QM/EFP) can be a very effective and practical quantum mechanical molecular dynamics method, when it is properly combined with well-developed traditional molecular dynamics (MD) techniques. QM/EFP-MD simulations on intra-molecular proton transfer of glycine with 290 EFP waters yielded accurate free energy change and reaction barrier of the zwitterion → neutral form conversion. Water rearrangements turned out to be the main driving force of the proton transfer." @default.
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• W2006684374 date "2012-06-01" @default.
• W2006684374 modified "2023-10-14" @default.
• W2006684374 title "Quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD) study on intra-molecular proton transfer of glycine in water" @default.
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• W2006684374 doi "https://doi.org/10.1016/j.cplett.2012.05.014" @default.
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