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Analyzing a Conformational Sampling of LeuT from Accelerated Molecular Dynamics Simulations

✍ Scribed by Thomas, James R.; Gedeon, Patrick C.; Madura, Jeffry D.

Book ID
122599526
Publisher
Biophysical Society
Year
2014
Tongue
English
Weight
44 KB
Volume
106
Category
Article
ISSN
0006-3495

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