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Metadynamics in Essential Coordinates: Free Energy Simulation of Conformational Changes

✍ Scribed by Spiwok, Vojtěch; Lipovová, Petra; Králová, Blanka


Book ID
118165966
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
119 KB
Volume
111
Category
Article
ISSN
0022-3654

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## Abstract An enhanced conformational sampling method, multicanonical molecular dynamics (McMD), was applied to the ab intio folding of the 57‐residue first repeat of human glutamyl‐ prolyl‐tRNA synthetase (EPRS‐R1) in explicit solvent. The simulation started from a fully extended structure of EPR