The calculation of free-energy profiles in proteins, and, more specifically, in ion channels, is a challenge for modern numerical simulations due both to the convergence problems associated with the electrostatics of the environment and to the difficulties in modeling the fields acting on the permeating ions. The present study is aims at comparing three different simulation techniques available in the literature on a nanometric channel protein chosen as a test case, with the purpose of establishing their real predictivity and limits.
A simulative model for the analysis of conduction properties of ion channels based on first-principle approaches / F., Affinito; Brunetti, Rossella; Jacoboni, Carlo; E., Piccinini; M., Rudan; Bigiani, Albertino; P., Carloni. - In: JOURNAL OF COMPUTATIONAL ELECTRONICS. - ISSN 1569-8025. - STAMPA. - 4:(2005), pp. 171-174. [10.1007/s10825-005-7132-7]
A simulative model for the analysis of conduction properties of ion channels based on first-principle approaches
BRUNETTI, Rossella;JACOBONI, Carlo;BIGIANI, Albertino;
2005
Abstract
The calculation of free-energy profiles in proteins, and, more specifically, in ion channels, is a challenge for modern numerical simulations due both to the convergence problems associated with the electrostatics of the environment and to the difficulties in modeling the fields acting on the permeating ions. The present study is aims at comparing three different simulation techniques available in the literature on a nanometric channel protein chosen as a test case, with the purpose of establishing their real predictivity and limits.
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