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
Parametrisation of time-averaged distance restraints in MD simulations
✍ Scribed by Alain P. Nanzer; Wilfred F. Gunsteren; Andrew E. Torda
- Publisher
- Springer Netherlands
- Year
- 1995
- Tongue
- English
- Weight
- 684 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0925-2738
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