Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry
Version of Record online: 19 MAY 2011
Copyright © 2011 Wiley Periodicals, Inc.
Journal of Computational Chemistry
Volume 32, Issue 12, pages 2587–2597, September 2011
How to Cite
Fu, Z., Li, X. and Merz, K. M. (2011), Accurate assessment of the strain energy in a protein-bound drug using QM/MM X-ray refinement and converged quantum chemistry. J. Comput. Chem., 32: 2587–2597. doi: 10.1002/jcc.21838
- Issue online: 23 JUN 2011
- Version of Record online: 19 MAY 2011
- Manuscript Accepted: 16 APR 2011
- Manuscript Received: 25 FEB 2011
- NIH. Grant Number: GM044974
Additional Supporting Information may be found in the online version of this article.
|JCC_21838_sm_SuppFigS1.doc||8679K||Supporting Figure S1: Overlays of four ibuprofen low energy conformers (blue) and their MMFF94s optimized geometries (orange).|
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