The calculation of free energy profiles in proteins, and more specifically in ion channels, is a challenge in modern numerical simulations due to convergence problems associated with the electrostatics of the environment and to the modelisation of the fields acting on the permeating ions. The present study is aimed at comparing different simulation techniques, with the purpose of testing their capabilities and limits.
E. Piccinini, F. Affinito, R. Brunetti, C. Jacoboni, M. Ceccarelli (2006). Exploring free-energy profiles through ion channels: Comparison on a test case. WIEN : Vienna University of Technology.
Exploring free-energy profiles through ion channels: Comparison on a test case
PICCININI, ENRICO;
2006
Abstract
The calculation of free energy profiles in proteins, and more specifically in ion channels, is a challenge in modern numerical simulations due to convergence problems associated with the electrostatics of the environment and to the modelisation of the fields acting on the permeating ions. The present study is aimed at comparing different simulation techniques, with the purpose of testing their capabilities and limits.File in questo prodotto:
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