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.
2007
6
373
376
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]
E., Piccinini; F., Affinito; Brunetti, Rossella; Jacoboni, Carlo; M., Ceccarelli
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/309997
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 5
  • ???jsp.display-item.citation.isi??? 5
social impact