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Staff information

Dayle MA Smith

Computational Biology
Pacific Northwest National Laboratory
PO Box 999
MSIN: J4-16
Richland, WA 99352

PNNL Publications


  • Smith DMA, and KM Rosso. 2014. "Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes." Journal of Physical Chemistry B 118(29):8505-8512.  doi:10.1021/jp502803y
  • Smith DMA, K Danyal, S Raugei, and LC Seefeldt. 2014. "Substrate Channel in Nitrogenase Revealed by a Molecular Dynamics Approach." Biochemistry 53(14):2278-2285.  doi:10.1021/bi401313j
  • Smith DMA, S Raugei, and TC Squier. 2014. "Modulation of Active Site Electronic Structure by the Protein Matrix to Control [NiFe] Hydrogenase Reactivity ." Physical Chemistry Chemical Physics. PCCP 16(43):24026-24033.  doi:10.1039/c4cp03518f


  • Smith DMA, TP Straatsma, and TC Squier. 2012. "Retention of Conformational Entropy upon Calmodulin Binding to Target Peptides is Driven by Transient Salt Bridges." Biophysical Journal 103(7):1576-1584.  doi:10.1016/j.bpj.2012.08.037
  • Smith DMA, Y Xiong, TP Straatsma, KM Rosso, and TC Squier. 2012. "Force Field Development and Molecular Dynamics of [NiFe] Hydrogenase." Journal of Chemical Theory and Computation 8(6):2103-2114.  doi:10.1021/ct300185u


  • Smith DMA, KM Rosso, M Dupuis, M Valiev, and TP Straatsma. 2006. "Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation." Journal of Physical Chemistry B 110(31):15582-15588.  doi:10.1021/jp057068r


  • Smith DMA, M Dupuis, and TP Straatsma. 2005. " Multiplet splittings and other properties from Density Functional Theory: An assessment in iron-porphyrin systems." Molecular Physics 103(2-3):273-278. 


  • Rosso KM, DMA Smith, and M Dupuis. 2004. "Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions." Journal of Physical Chemistry A 108(24):5242-5248. 
  • Rosso KM, DMA Smith, Z Wang, CC Ainsworth, and JK Fredrickson. 2004. "Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate." Journal of Physical Chemistry A 108(16):3292-3303. 
  • Stack AG, KM Rosso, DMA Smith, and CM Eggleston. 2004. "Reaction of Hydroquinone with Hematite II: Calculated Electron Transfer Rates and Comparison to the Reductive Dissolution Rate." Journal of Colloid and Interface Science 274(2):442-450. 


  • Smith DMA, M Dupuis, ER Vorpagel, and TP Straatsma. 2003. "Characterization of Electronic Structure and Properties of a bis(histidine) Heme Model Complex." Journal of the American Chemical Society 125(9):2711-2717. 
  • Rosso KM, DMA Smith, and M Dupuis. 2003. "An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3) Basal Planes." Journal of Chemical Physics 118(14):6455-6466. 
  • Windus TL, EJ Bylaska, M Dupuis, S Hirata, LA Pollack, DMA Smith, TP Straatsma, and E Apra. 2003. "NWChem: New Functionality." In 3rd International Conference on Computational Science; Lecture notes in computer science, vol. 2660, ed. Sloot, P., pp. 168-180.  Springer, Berlin, Germany. 

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