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Sensitivity of molecular dynamics simulations to the choice of the X-ray structure used to model an enzymatic reaction

✍ Scribed by Mireia Garcia-Viloca; Tina D. Poulsen; Donald G. Truhlar; Jiali Gao

Book ID
111752273
Publisher
Cold Spring Harbor Laboratory Press
Year
2004
Tongue
English
Weight
273 KB
Volume
13
Category
Article
ISSN
0961-8368

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πŸ“œ SIMILAR VOLUMES

The redundancy of NMR restraints can be
The redundancy of NMR restraints can be used to accelerate the unfolding behavior of an SH3 domain during molecular dynamics simulations
✍ Nathalie Duclert-Savatier; Leandro MartΓ­nez; Michael Nilges; ThΓ©rΓ¨se E Malliavin πŸ“‚ Article πŸ“… 2011 πŸ› BioMed Central 🌐 English βš– 481 KB

## 1 Abstract ## Background The simulation of protein unfolding usually requires recording long molecular dynamics trajectories. The present work aims to figure out whether NMR restraints data can be used to probe protein conformations in order to accelerate the unfolding simulation. The SH3 domai