Umbrella sampling

Umbrella sampling is a technique in computational physics and chemistry, used to improve sampling of a system (or different systems) where ergodicity… (More)
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Topic mentions per year

1995-2017
0102019952017

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2016
2016
Intrinsically disordered regions of proteins can gain structure by binding to a partner. This process, of coupled folding and… (More)
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2016
2016
Metadynamics (MTD) is a very powerful technique to sample high-dimensional free energy landscapes, and due to its self-guiding… (More)
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2015
2015
Riboswitches are cis-acting regulatory RNA elements prevalently located in the leader sequences of bacterial mRNA. An adenine… (More)
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2014
2014
Structural information of a transmembrane (TM) helix dimer is useful in understanding molecular mechanisms of important… (More)
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2013
2013
We provide an assessment of a computational strategy for protein structure refinement that combines self-guided Langevin dynamics… (More)
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Review
2011
Review
2011
The calculation of free-energy differences is one of the main challenges in computational biology and biochemistry. Umbrella… (More)
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2011
2011
We have developed a prediction method for the binding structures of ligands with proteins. Our method consists of three steps… (More)
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2005
2005
We describe the application of the umbrella sampling technique well known from equilibrium Monte Carlo to dynamical, non… (More)
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2002
2002
(Received December, 1988) The adaptive umbrella sampling technique, introduced recently to improve the probability ratio method… (More)
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1997
1997
A new adaptive umbrella sampling technique for molecular dynamics simulations is described. The high efficiency of the technique… (More)
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