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Computational Studies on Pseudorotaxanes by Molecular Dynamics and Free Energy Perturbation Simulations

✍ Scribed by Grabuleda, Xavi; Ivanov, Petko; Jaime, Carlos

Book ID
127384710
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
376 KB
Volume
68
Category
Article
ISSN
0022-3263

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## Abstract 4‐Hydroxyphenylpyruvate dioxygenase is a relevant target in both pharmaceutical and agricultural research. We report on molecular dynamics simulations and free energy calculations on this enzyme, in complex with 12 inhibitors for which experimental affinities were determined. We applied