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Computer simulations of amino acid zwitterions in solution
Author(s) -
Stamato Fulvia M. L. G.,
Goodfellow Julia M.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300827
Subject(s) - polar , aqueous solution , zwitterion , chemistry , side chain , monte carlo method , molecule , glutamic acid , lysine , glycine , amino acid , chemical polarity , molecular dynamics , computational chemistry , chemical physics , organic chemistry , physics , polymer , biochemistry , statistics , mathematics , astronomy
Monte Carlo computer simulations have been performed on systems consisting of glycine and two charged amino acid zwitterions (lysine and glutamic acid) in dilute aqueous solution. The results have been analyzed in order to discover the changing structural patterns formed by the water molecule networks (i) around the charged and polar groups individually, (ii) between charged and polar groups and (iii) surrounding the apolar side‐chain atoms. Slight changes are seen when different models are used to describe the water interactions.