An automatic method to generate force-field parameters for hetero-compounds

Nilsson, K.; Lecerof, D.; Sigfridsson, E.; Ryde, U.

doi:10.1107/S0907444902021431

Acta Crystallographica Section D
Acta Crystallographica
Section D BIOLOGICAL CRYSTALLOGRAPHY

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Figure 1
A comparison of the geometry of MMP in the original crystal structure of MMP bound to ferrochelatase (magenta) and in the re-refined structure using the Hess2FF/C₁ force field based on a B3LYP calculation.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 59| Part 2| January 2003| Pages 274-289

doi:10.1107/S0907444902021431

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