Metadynamics is a powerful computational tool to obtain the free-energy landscape of complex systems. The Monte Carlo algorithm has proven useful to calculate thermodynamic quantities associated with simplified models of proteins, and thus to gain an ever-increasing understanding on the general principles underlying the mechanism of protein folding. We show that it is possible to couple metadynamics and Monte Carlo algorithms to obtain the free energy of model proteins in a way which is computationally very economical.

Metadynamic sampling of the free energy landscapes of proteins coupled with a Monte Carlo algorithm / F. Marini, C. Camilloni, D. Provasi, R.A. Broglia, G. Tiana. - In: GENE. - ISSN 0378-1119. - 422:1-2(2008 Oct 01), pp. 37-40.

Metadynamic sampling of the free energy landscapes of proteins coupled with a Monte Carlo algorithm

C. Camilloni;D. Provasi;R.A. Broglia;G. Tiana
2008-10-01

Abstract

Metadynamics is a powerful computational tool to obtain the free-energy landscape of complex systems. The Monte Carlo algorithm has proven useful to calculate thermodynamic quantities associated with simplified models of proteins, and thus to gain an ever-increasing understanding on the general principles underlying the mechanism of protein folding. We show that it is possible to couple metadynamics and Monte Carlo algorithms to obtain the free energy of model proteins in a way which is computationally very economical.
Settore FIS/03 - Fisica della Materia
Settore FIS/04 - Fisica Nucleare e Subnucleare
Settore FIS/07 - Fisica Applicata(Beni Culturali, Ambientali, Biol.e Medicin)
Article (author)
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

Caricamento pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/43360
Citazioni
  • ???jsp.display-item.citation.pmc??? 2
  • Scopus 4
  • ???jsp.display-item.citation.isi??? 3
social impact