Using enveloping distribution sampling to compute the folding free enthalpy of a β-peptide with a very unstable folded conformation in solution
The advantage of focused sampling using EDS
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Date
2014-01-15
Publication Type
Journal Article
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yes
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published
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Journal / series
Volume
428
Pages / Article No.
156 - 163
Publisher
Elsevier
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Software
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Subject
Molecular dynamics (MD); Free enthalpy calculation; Enveloping distribution sampling (EDS); Folding free enthalpy; β-Peptide
Organisational unit
03304 - Van Gunsteren, Wilfred F. (emeritus)