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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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29 relations
Assisted Model Building with Energy Refinement (AMBER)
CP2K
Computational biology
Computational 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
G. Bussi
,
A. Laio
2020
Corpus ID: 215910346
Metadynamics is an atomistic simulation technique that allows, within the same framework, acceleration of rare events and…
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2017
2017
METAGUI 3: A graphical user interface for choosing the collective variables in molecular dynamics simulations
T. Giorgino
,
A. Laio
,
Alex Rodriguez
Computer Physics Communications
2017
Corpus ID: 13281667
Highly Cited
2016
Highly Cited
2016
Metadynamics-Biased ab Initio Molecular Dynamics Study of Heterogeneous CO2 Reduction via Surface Frustrated Lewis Pairs
M. Ghoussoub
,
Shwetank Yadav
,
K. K. Ghuman
,
G. Ozin
,
C. Singh
2016
Corpus ID: 33937973
The recent discovery of frustrated Lewis pairs (FLPs) capable of heterolytically splitting hydrogen gas at the surface of…
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2016
2016
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions
K. D. Wispelaere
,
Simon Bailleul
,
V. Speybroeck
2016
Corpus ID: 59440537
Zeolites are the workhorses of today's chemical industry. For decades they have been successfully applied, however many features…
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Review
2013
Review
2013
Enhanced Sampling in Molecular Dynamics Using Metadynamics, Replica-Exchange, and Temperature-Acceleration
C. Abrams
,
G. Bussi
Entropy
2013
Corpus ID: 3014158
We review a selection of methods for performing enhanced sampling in 1 molecular dynamics simulations. We consider methods based…
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Highly Cited
2013
Highly Cited
2013
New developments in evolutionary structure prediction algorithm USPEX
A. Lyakhov
,
A. Oganov
,
H. Stokes
,
Qiang Zhu
Computer Physics Communications
2013
Corpus ID: 17803908
Highly Cited
2012
Highly Cited
2012
New advances in metadynamics
L. Sutto
,
Simone Marsili
,
F. Gervasio
2012
Corpus ID: 62722653
Metadynamics is an algorithm for accelerating rare events and reconstructing the associated free energy surface. It works by…
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Highly Cited
2012
Highly Cited
2012
Characterization of the intrinsic strength between epoxy and silica using a multiscale approach
Denvid Lau
,
O. Büyüköztürk
,
M. Buehler
2012
Corpus ID: 12466937
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
M. Bonomi
,
D. Branduardi
,
+8 authors
M. Parrinello
Computer Physics Communications
2009
Corpus ID: 4852774
Review
2009
Review
2009
Transition Path Sampling and Other Advanced Simulation Techniques for Rare Events
C. Dellago
,
P. Bolhuis
2009
Corpus ID: 53384270
Computer simulations of molecular processes such as nucleation in first-order phase transitions or the folding of a protein are…
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