Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution: Helmholtz Energy Changes along Water-mediated and Direct Processes | Zendy

H. Miyamoto | Zendy; Misako Aida | Zendy

Open Access

Ab Initio QM/MM-MC Study on Hydrogen Transfer of Glycine Tautomerization in Aqueous Solution: Helmholtz Energy Changes along Water-mediated and Direct Processes

Author(s) -

H. Miyamoto,

Misako Aida

Publication year - 2013

Publication title -

chemistry letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.492

H-Index - 114

eISSN - 1348-0715

pISSN - 0366-7022

DOI - 10.1246/cl.130126

Subject(s) - chemistry , ab initio , aqueous solution , helmholtz free energy , molecule , tautomer , free energy perturbation , computational chemistry , hydrogen , ab initio quantum chemistry methods , thermodynamics , perturbation theory (quantum mechanics) , molecular dynamics , glycine , qm/mm , chemical physics , quantum mechanics , stereochemistry , organic chemistry , physics , biochemistry , amino acid

Helmholtz free-energy changes in aqueous solution along two paths of glycine tautomerization were investigated by using an ab initio QM/MM-MC method with the thermodynamic perturbation theory. Glyc...

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