RIS ID
38753
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.
Included in
Life Sciences Commons, Physical Sciences and Mathematics Commons, Social and Behavioral Sciences Commons
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.