Large concerted motions of proteins which span its ''essential space,'' are an important component of protein dynamics. We investigate to what extent structure ensembles generated with standard structure calculation techniques such as simulated annealing can capture these motions by comparing them t
✦ LIBER ✦
Fermionic molecular dynamics: Ensembles and fluctuations therein
✍ Scribed by Hans Feldmeier; Jürgen Schnack
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 266 KB
- Volume
- 583
- Category
- Article
- ISSN
- 0375-9474
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## Abstract Using the crown ether 18‐crown‐6 as a test system, molecular dynamics has been evaluated as a technique for conformational searching and thermodynamic ensemble generation. By running a series of 200 ps and 2 ns simulations, an “optimum” temperature range for conformational searching, i.
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