Reaction coordinate

Known as: Collective variable 
In chemistry, a reaction coordinate is an abstract one-dimensional coordinate which represents progress along a reaction pathway. It is usually a… (More)
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2015
2015
Small pre-structured seeds introduced into an undercooled fluid are known to increase the crystal nucleation rate by some orders… (More)
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2010
2010
We introduce the well-tempered ensemble (WTE) which is the biased ensemble sampled by well-tempered metadynamics when the energy… (More)
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Highly Cited
2009
Highly Cited
2009
The representation of protein flexibility is still a challenge for the state-of-the-art flexible ligand docking protocols. In… (More)
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2009
2009
In coordination dynamics, rate is a nonspecific control parameter that alters the stability of behavioral patterns and leads to… (More)
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Highly Cited
2001
Highly Cited
2001
We have studied theoretically and numerically dynamic properties of the vortex magnetic state in soft submicron ferromagnetic… (More)
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Highly Cited
2000
Highly Cited
2000
A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to… (More)
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1999
1999
A new software package, PRODOCK, for protein modeling and flexible docking is presented. The protein system is described in… (More)
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Highly Cited
1996
Highly Cited
1996
The quantitative description of model protein folding kinetics using a diffusive collective reaction coordinate is examined… (More)
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1995
1995
We propose two methods that may be used to describe the dynamic reaction path (DRP) based on an intrinsic reaction coordinate… (More)
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Highly Cited
1989
Highly Cited
1989
A computationally efficient molecular dynamics method for estimating the rates of rare events that occur by activated processes… (More)
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