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On using time-averaging restraints in molecular dynamics simulation

โœ Scribed by Walter R.P. Scott; Alan E. Mark; Wilfred F. van Gunsteren

Book ID
110261658
Publisher
Springer Netherlands
Year
1998
Tongue
English
Weight
81 KB
Volume
12
Category
Article
ISSN
0925-2738

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๐Ÿ“œ SIMILAR VOLUMES

Time-dependent distance restraints in mo
Time-dependent distance restraints in molecular dynamics simulations
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