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Michele Parrinello

Related publications (26)

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The Role of Quantum Effects on Structural and Electronic Fluctuations in Neat and Charged Water

Michele Ceriotti, Federico Giberti, Michele Parrinello

In this work, we revisit the role of nuclear quantum effects on the structural and electronic properties of the excess proton in bulk liquid water using advanced molecular dynamics techniques. The hydronium ion is known to be a weak acceptor of a hydrogen ...

Amer Chemical Soc2014

Allosteric regulation plays an important role in a myriad of bio-macromolecular processes. Specifically, in a protein, the process of allostery refers to the transmission of a local perturbation, such as ligand binding, to a distant site. Decades after the ...

National Academy of Sciences2013

Free-energy landscape of protein oligomerization from atomistic simulations

Alessandro Barducci, Michele Parrinello

In the realm of protein-protein interactions, the assembly process of homooligomers plays a fundamental role because the majority of proteins fall into this category. A comprehensive understanding of this multistep process requires the characterization of ...

National Academy of Sciences2013

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When examining complex problems, such as the folding of proteins, coarse grained descriptions of the system drive our investigation and help us to rationalize the results. Oftentimes collective variables (CVs), derived through some chemical intuition about ...

National Academy of Sciences2012

The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates

Michele Ceriotti, Michele Parrinello

The motion of the excess proton is understood as a process involving interconversion between two limiting states, namely, the Eigen and Zundel cations. Nuclear quantum effects (NQE) and the organization of the surrounding solvent play a significant role in ...

2012

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On the basis of ab initio molecular dynamics simulations, we propose that the Fm3̄m symmetry of the high-temperature (above 356 K) phase of Li 2NH results from dynamical disorder due to fast diffusion of Li interstitials and a slower diffusion of Li vacanc ...

2011

Static disorder and structural correlations in the low-temperature phase of lithium imide

Michele Ceriotti, Giacomo Francesco Leonardo Miceli, Michele Parrinello

Based on ab initio molecular dynamics simulations, we investigate the low-temperature crystal structure of Li2NH which in spite of its great interest as H-storage material is still a matter of debate. The dynamical simulations reveal a precise correlation ...

2011

A self-learning algorithm for biased molecular dynamics

Michele Ceriotti, Gareth Aneurin Tribello, Michele Parrinello

A new self-learning algorithm for accelerated dynamics, reconnaissance metadynamics, is proposed that is able to work with a very large number of collective coordinates. Acceleration of the dynamics is achieved by constructing a bias potential in terms of ...

National Academy of Sciences2010

Recently, we have shown how a colored-noise Langevin equation can be used in the context of molecular dynamics as a tool to obtain dynamical trajectories whose properties are tailored to display desired sampling features. In the present paper, after having ...

2010

Efficient stochastic thermostatting of path integral molecular dynamics

Michele Ceriotti, Michele Parrinello

The path integral molecular dynamics (PIMD) method provides a convenient way to compute the quantum mechanical structural and thermodynamic properties of condensed phase systems at the expense of introducing an additional set of high frequency normal modes ...

American Institute of Physics2010