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On the utilization of energy minimization to the study of ion selectivity

Journal Article


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Abstract


  • The major pitfalls in studying ion selectivity in binding site models using energy minimization based methods are examined and discussed. It is shown that the properties derived from energy minimization are strongly configuration-dependent and that the results should be interpreted with caution. It is concluded that computational studies of ion selectivity must include thermal fluctuations and entropic effects.

Authors


  •   Yu, Haibo
  •   Roux, Benoit (external author)

Publication Date


  • 2009

Citation


  • Yu, H. & Roux, B. (2009). On the utilization of energy minimization to the study of ion selectivity. Biophysical Journal, 97 (8), L15-L17.

Scopus Eid


  • 2-s2.0-70350463857

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=1903&context=scipapers

Ro Metadata Url


  • http://ro.uow.edu.au/scipapers/864

Has Global Citation Frequency


Start Page


  • L15

End Page


  • L17

Volume


  • 97

Issue


  • 8

Abstract


  • The major pitfalls in studying ion selectivity in binding site models using energy minimization based methods are examined and discussed. It is shown that the properties derived from energy minimization are strongly configuration-dependent and that the results should be interpreted with caution. It is concluded that computational studies of ion selectivity must include thermal fluctuations and entropic effects.

Authors


  •   Yu, Haibo
  •   Roux, Benoit (external author)

Publication Date


  • 2009

Citation


  • Yu, H. & Roux, B. (2009). On the utilization of energy minimization to the study of ion selectivity. Biophysical Journal, 97 (8), L15-L17.

Scopus Eid


  • 2-s2.0-70350463857

Ro Full-text Url


  • http://ro.uow.edu.au/cgi/viewcontent.cgi?article=1903&context=scipapers

Ro Metadata Url


  • http://ro.uow.edu.au/scipapers/864

Has Global Citation Frequency


Start Page


  • L15

End Page


  • L17

Volume


  • 97

Issue


  • 8