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.
Exploring free-energy profiles through ion channels: comparison on a test case / E., Piccinini; F., Affinito; Brunetti, Rossella; Jacoboni, Carlo; M., Ceccarelli. - In: JOURNAL OF COMPUTATIONAL ELECTRONICS. - ISSN 1569-8025. - STAMPA. - 6:(2007), pp. 373-376. [10.1007/s10825-006-0128-0]
Exploring free-energy profiles through ion channels: comparison on a test case
BRUNETTI, Rossella;JACOBONI, Carlo;
2007
Abstract
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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