Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments

Kleemiss, F.; Puylaert, P.; Duvinage, D.; Fugel, M.; Sugimoto, K.; Beckmann, J.; Grabowsky, S.

doi:10.1107/S2052520621009379

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
Plots of the interaction electrostatic potential isosurfaces at isovalue $[\pm]$ 0.028 e Å⁻¹ (blue = positive and red = negative) for ibuprofenate [parts (a), (c) and (e)] and sila-ibuprofenate [parts (b), (d) and (f)] in different environments: (a)/(b) solvation model, (c)/(d) crystal QM/MM and (e)/(f) protein QM/MM. Difference measures are given in Table 3

. By definition, the interaction electrostatic potential is P/C/S minus G.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 77| Part 6| December 2021| Pages 892-905

https://doi.org/10.1107/S2052520621009379

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