Record number :
1933334
Title of article :
Quantum mechanical/effective fragment potential molecular dynamics (QM/EFP-MD) study on intra-molecular proton transfer of glycine in water
Author/Authors :
Choi، نويسنده , , Cheol Ho and Re، نويسنده , , Suyong and Feig، نويسنده , , Michael and Sugita، نويسنده , , Yuji، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2012
Pages :
4
From page :
218
To page :
221
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.
Journal title :
Chemical Physics Letters
Journal title :
Chemical Physics Letters
Serial Year :
2012
Link To Document :
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