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A Multisite Ion Model that Improves Free Energy Calculations in Molecular Dynamics Simulations

✍ Scribed by Saxena, Akansha; Sept, David

Book ID
119209513
Publisher
Biophysical Society
Year
2012
Tongue
English
Weight
35 KB
Volume
102
Category
Article
ISSN
0006-3495

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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