Article ID Journal Published Year Pages File Type
5383060 Chemical Physics Letters 2012 4 Pages PDF
Abstract
► QM/EFP-MD: a new way of quantum mechanical molecular dynamics. ► It 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.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD) study on intra-molecular proton transfer of glycine in water
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