The calculation of free-energy proles in proteins, and, more specically, 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 diffculties in modeling the fields acting on the permeating ions. The present study is aimed 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; R. Brunetti; C. Jacoboni; 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
PICCININI, ENRICO;
2007
Abstract
The calculation of free-energy proles in proteins, and, more specically, 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 diffculties in modeling the fields acting on the permeating ions. The present study is aimed 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
