Leap-dynamics: efficient sampling of conformational space of proteins and peptides in solution
β Scribed by Jens Kleinjung; Peter Bayley; Franca Fraternali
- Book ID
- 117101610
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 607 KB
- Volume
- 470
- Category
- Article
- ISSN
- 0014-5793
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## Abstract We investigate the application of torsion angle molecular dynamics (TAMD) to augment conformational sampling of peptides and proteins. Interesting conformational changes in proteins mainly involve torsional degrees of freedom. Carrying out molecular dynamics in torsion space does not on
## Abstract We have developed an algorithm for sampling the conformational space of large flexible molecules in solution, which combines the molecular dynamics (MD) method and the threeβdimensional reference interaction site model (3DβRISM) theory. The solventβinduced force acting on solute atoms w