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Multicanonical Ensemble Generated by Molecular Dynamics Simulation for Enhanced Conformational Sampling of Peptides

✍ Scribed by Nakajima, Nobuyuki; Nakamura, Haruki; Kidera, Akinori

Book ID
120374547
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
299 KB
Volume
101
Category
Article
ISSN
0022-3654

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πŸ“œ SIMILAR VOLUMES

Conformational sampling and ensemble gen
Conformational sampling and ensemble generation by molecular dynamics simulations: 18-Crown-6 as a test case
✍ Yaxiong Sun; Peter A. Kollman πŸ“‚ Article πŸ“… 1992 πŸ› John Wiley and Sons 🌐 English βš– 690 KB

## 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 β€œoptimum” temperature range for conformational searching, i.