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Umbrella sampling

Umbrella sampling is a technique in computational physics and chemistry, used to improve sampling of a system (or different systems) where ergodicity… 
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Papers overview

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2014
2014
The use of protein-ligand binding free-energy landscapes rationalizes a wide range of aspects of protein behaviour in response to… 
2012
2012
, the dehydration freeenergy barriers are not eliminated by an interaction between the anion and the peptide nanotube, leading to… 
2010
2010
We present the results of a combined metadynamics-umbrella sampling investigation of the puckered conformers of pyranoses… 
2007
2007
Summary. A new method of estimating the binding affinity of small organic compounds bound to biological targets is developed. The… 
Review
2002
Review
2002
Transition path sampling is a methodology which overcomes both the long timescale problem and the lack of prior knowledge about… 
Review
2001
Review
2001
text not available. 52. FINGERPRINT ANALYSIS OF PROTEINS AND LIGANDS FOR HIGH-THROUGHPUT SCREENING. W. Todd Wipke, Zheng Yang… 
1999
1999
An extended Hamiltonian technique for performing grand canonical ensemble molecular dynamics simulations has been reformulated to… 
1995
1995
The conformational statistics of the glycosylated dipeptide N - acetyl - δ - N - (2 - acetamido - β - D…