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Atomic Radii for Continuum Electrostatics Calculations Based on Molecular Dynamics Free Energy Simulations

✍ Scribed by Nina, Mafalda; Beglov, Dmitri; Roux, Benoît


Book ID
121279221
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
240 KB
Volume
101
Category
Article
ISSN
0022-3654

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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