1.9k citations · 1.9k across the 4 of their papers we have counts for
4 papers
Atomic-detailed milestones along the folding trajectory of protein G
C. Camilloni, G. Tiana, R. A. Broglia
The high computational cost of carrying out molecular dynamics simulations of even small-size proteins is a major obstacle in the study, at atomic detail and in explicit solvent, o…
PLUMED: a portable plugin for free-energy calculations with molecular dynamics
M. Bonomi, D. Branduardi, G. Bussi +8
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be interfaced with the most popular classical molecul…
Metadynamic sampling of the free energy landscapes of proteins coupled with a Monte Carlo algorithm
F. Marini, C. Camilloni, D. Provasi +2
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 quantit…
Exploring the Protein G Helix Free Energy Surface by Solute Tempering Metadynamics
C. Camilloni, D. Provasi, G. Tiana +1
The free-energy landscape of the alpha-helix of protein G is studied by means of metadynamics coupled with a solute tempering algorithm. Metadynamics allows to overcome large energ…