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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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Related topics

Related topics

29 relations
Assisted Model Building with Energy Refinement (AMBER)CP2KComputational biologyComputational physics

Broader (1)

Computational chemistry

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
Review
2020
Review
2020
Using metadynamics to explore complex free-energy landscapes
Metadynamics is an atomistic simulation technique that allows, within the same framework, acceleration of rare events and… 
2017
2017
METAGUI 3: A graphical user interface for choosing the collective variables in molecular dynamics simulations
Highly Cited
2016
Highly Cited
2016
Metadynamics-Biased ab Initio Molecular Dynamics Study of Heterogeneous CO2 Reduction via Surface Frustrated Lewis Pairs
The recent discovery of frustrated Lewis pairs (FLPs) capable of heterolytically splitting hydrogen gas at the surface of… 
2016
2016
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
Zeolites are the workhorses of today's chemical industry. For decades they have been successfully applied, however many features… 
Review
2013
Review
2013
Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
We review a selection of methods for performing enhanced sampling in 1 molecular dynamics simulations. We consider methods based… 
Highly Cited
2013
Highly Cited
2013
New developments in evolutionary structure prediction algorithm USPEX
Highly Cited
2012
Highly Cited
2012
New advances in metadynamics
Metadynamics is an algorithm for accelerating rare events and reconstructing the associated free energy surface. It works by… 
Highly Cited
2012
Highly Cited
2012
Characterization of the intrinsic strength between epoxy and silica using a multiscale approach
National Science Foundation (U.S.). Division of Civil and Mechanical Systems (Grant 0856325) 
Highly Cited
2009
Highly Cited
2009
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
Review
2009
Review
2009
Transition Path Sampling and Other Advanced Simulation Techniques for Rare Events
Computer simulations of molecular processes such as nucleation in first-order phase transitions or the folding of a protein are… 
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