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matthew-hennefarth edited this page Jun 3, 2021 · 3 revisions

Citations

If you using QM/DMD within your research, please cite the following references (on top of the TURBOMOLE and πDMD references)

  • M. Sparta, D. Shirvanyants, F. Ding, N. V. Dokholyan, A. N. Alexandrova. "Hybrid Dynamics Simulation Engine for Metalloproteins" Biophys J 103: 4 (2012).
  • N. M. Gallup, A. N. Alexandrova. "Use of QM/DMD as a Multiscale Approach to Modeling Metalloenzymes" Methods Enzymol 577 (2016).

If you use the titratable DMD in your work, please cite the following in your research as well as propka

  • D. J. Reilley, J. Wang, N. Dokholyan, A. N. Alexandrova. "Titr-DMD - A Rapid, Coarse-Grained Quasi-All-Atom Constant pH Molecular Dynamics Framework" (Submitted 2021).
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