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Orientation restraints in molecular dynamics simulations using time and ensemble averaging

โœ Scribed by B. Hess; R.M. Scheek

Book ID
108487824
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
183 KB
Volume
164
Category
Article
ISSN
1090-7807

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Time-dependent distance restraints in mo
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โœ Andrew E. Torda; Ruud M. Scheek; Wilfred F. van Gunsteren ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 511 KB

A method for enforcing nuclear Overhauser effect (NOE) distance restraints in molecular dynamics simulations is presented. Rather than model the NOE distance as static, a term is included in the force field such that the distance restraint need only be satisfied as a (r-j} -'I3 weighted time average