Metadynamics

Metadynamics (MTD; also abbreviated as METAD or MetaD) is a computer simulation method in computational physics, chemistry and biology. It is used to… (More)
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Assisted Model Building with Energy Refinement (AMBER)CP2KComputational biologyComputational physics
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Computational chemistry

Papers overview

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2017
2017
Adaptive-numerical-bias metadynamics
A metadynamics scheme is presented in which the free energy surface is filled with progressively adding adaptive biasing… (More)
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2016
2016
Josephin Domain Structural Conformations Explored by Metadynamics in Essential Coordinates
The Josephin Domain (JD), i.e. the N-terminal domain of Ataxin 3 (At3) protein, is an interesting example of competition between… (More)
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2016
2016
Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics
Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their… (More)
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2015
2015
Generalized evolutionary metadynamics for sampling the energy landscapes and its applications
Qiang Zhu,1,* Artem R. Oganov,2,1,3 Andriy O. Lyakhov,1 and Xiaoxiang Yu4 1Department of Geosciences, Center for Materials by… (More)
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2014
2014
Attractor Metadynamics in Adapting Neural Networks
Slow adaption processes, like synaptic and intrinsic plasticity, abound in the brain and shape the landscape for the neural… (More)
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Review
2014
Review
2014
Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
We review a selection of methods for performing enhanced sampling in molecular dynamics simulations. We consider methods based on… (More)
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2012
2012
Evolutionary Metadynamics : a Novel Method to Predict Crystal Structures
A novel method for crystal structure prediction, based on metadynamics and evolutionary algorithms, is presented here. This… (More)
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Highly Cited
2009
Highly Cited
2009
Reconstructing the equilibrium Boltzmann distribution from well-tempered metadynamics
Metadynamics is a widely used and successful method for reconstructing the free-energy surface of complex systems as a function… (More)
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2009
2009
Mechanism of Action of Cyclophilin A Explored by Metadynamics Simulations
Trans/cis prolyl isomerisation is involved in several biological processes, including the development of numerous diseases. In… (More)
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2006
2006
Metamimetic Games : Modeling Metadynamics in Social Cognition
Imitation is fundamental in the understanding of social systems' dynamics. But the diversity of imitation rules employed by… (More)
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