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

Authors

Haibo Yu, University of WollongongFollow
Benoit Roux, University of Chicago

RIS ID

38753

Publication Details

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

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.