## 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
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
✍ Scribed by Thomas C. Beutler; Alan E. Mark; René C. van Schaik; Paul R. Gerber; Wilfred F. van Gunsteren
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 1022 KB
- Volume
- 222
- Category
- Article
- ISSN
- 0009-2614
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