Energy barriers of proton transfer reactions between amino acid side chain analogs and water from ab initio calculations

Journal of Computational Chemistry

Volumn 27, Issue 13, 2006, Pages 1534-1547

  Herzog, Elena ^a   Frigato, Tomaso ^a,b   Helms, Volkhard ^a,c   Lancaster, C Roy D ^a  

^a MAX PLANCK INSTITUTE OF BIOPHYSICS   (Germany)

^b INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^c SAARLAND UNIVERSITY   (Germany)

Author keywords

Ab initio calculations; Amino acid; Molecular simulation; Protein; Proton transfer acceptor; Proton transfer donor; Proton transfer probability

Indexed keywords

AB INITIO CALCULATIONS; MOLECULAR SIMULATION; PROTON TRANSFER ACCEPTORS; PROTON TRANSFER DONORS; PROTON TRANSFER PROBABILITY;

AMINO ACIDS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; ENERGY TRANSFER; MOLECULAR DYNAMICS; PROTEINS; WATER;

PROTONS;

AMINO ACID; PROTON; WATER;

ARTICLE; CHEMISTRY;

AMINO ACIDS; PROTONS; WATER;

EID: 33748558764     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20442     Document Type: Article

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