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Metadynamics

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

Broader (1)

Computational chemistry

Papers overview

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2020
2020
Recent Results on Computational Molecular Modeling of The Origins of Life
Abstract In the last decade of research in the origins of life, there has been an increase in the interest on theoretical… 
2018
2018
Decision functions from supervised machine learning algorithms as collective variables for accelerating molecular simulations
Selection of appropriate collective variables for enhancing molecular simulations remains an unsolved problem in computational… 
2017
2017
Free-energy landscapes in magnetic systems from metadynamics
Knowledge of free energy barriers separating different states is critically important for assessment of long-term stability of… 
2015
2015
On the accuracy of metadynamics and its variations in a protein folding process
Metadynamics and its variations are powerful tools for exploring the free energy landscape of physical, chemical and biophysical… 
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… 
2014
2014
SAXS-Guided Metadynamics
In this paper a theoretical method, under the name of Metadynamics, is brought together with the data acquired from the… 
2011
2011
A VMD interface for analyzing metadynamics and molecular dynamics simulations ✩
a Institut Químic de Sarrià (IQS), Laboratory of Biochemistry, Via Augusta, 390, Barcelona, ES 08017, Spain b Centre Européen de… 
2010
2010
Effective Monte Carlo Scheme for Multicomponent Gas Adsorption and Enantioselectivity in Nanoporous Materials
We devise an efficient Monte Carlo scheme to study the adsorption of a multicomponent gas in a nanoporous material. The… 
2010
2010
CdTe surfaces: Characterizing dynamical processes with first-principles metadynamics
We study dynamical processes at CdTe surfaces using ab initio metadynamics simulations. The c(2×2) to (2×1) transition of the Te… 
2009
2009
Immune Learning in a Dynamic Information Environment
In Adaptive Information Filtering, the user profile has to be able to define and maintain an accurate representation of the user… 
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