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
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.
Pubblicazioni consigliate
I metadati presenti in AIR sono rilasciati con licenza CCO mentre i file delle pubblicazioni sono rilasciati con licenza CC BY-SA, salvo diversa indicazione. In caso di violazione di copyright, contattare l'assistenza di AIR
