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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… Expand
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Related topics

Related topics

29 relations
Assisted Model Building with Energy Refinement (AMBER)CP2KComputational biologyComputational physics
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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… Expand
Review
2017
Review
2017
Molecular modeling studies of peptoid polymers
Peptoids, or poly-N-substituted glycines, are synthetic polymers composed of a protein backbone with side chains attached to the… Expand
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2016
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… Expand
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2015
2015
Metadynamics surfing on topology barriers: the CPN−1 case
A bstractAs one approaches the continuum limit, QCD systems, investigated via numerical simulations, remain trapped in sectors of… Expand
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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 1 molecular dynamics simulations. We consider methods based… Expand
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… Expand
2012
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) 
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Highly Cited
2010
Highly Cited
2010
Solid-liquid interface free energy through metadynamics simulations
The solid-liquid interface free energy ${\ensuremath{\gamma}}_{sl}$ is a key parameter controlling nucleation and growth during… Expand
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Highly Cited
2009
Highly Cited
2009
PLUMED: A portable plugin for free-energy calculations with molecular dynamics
Here we present a program aimed at free-energy calculations in molecular systems. It consists of a series of routines that can be… Expand
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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… Expand
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