Ab initio molecular dynamics free-energy study of microhydration effects on the neutral-zwitterion equilibrium of phenylalanine

ChemPhysChem

Volumn 8, Issue 13, 2007, Pages 1959-1968

  Rodziewicz, Pawel ^a   Doltsinis, Nikos L ^a  

^a RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

Amino acids; Density functional calculations; Hydrogen bonds; Molecular dynamics; Proton transfer

Indexed keywords

AMINO ACIDS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; HYDROGEN BONDS; MOLECULAR DYNAMICS; PROTON TRANSFER; REACTION KINETICS;

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATION; INTRAMOLECULAR HYDROGEN BONDING; PROTON TRANSFER REACTIONS; PROTON-TRANSFER MECHANISM; THERMODYNAMIC INTEGRATION; TRANSFER EQUILIBRIUM; ZWITTERIONIC STRUCTURE;

FREE ENERGY;

EID: 34748868565     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700252     Document Type: Article

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