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Crystallography and Computational Biosciences

Published Research

Citation Reference Language for Use of Shared Resource

Example citation: “The Crystallography and Computational Biosciences Shared Resource services are supported by the Comprehensive Cancer Center of Wake Forest University, NCI CCSG P30CA012197 grant.”


Program Key: CPC = Cancer Prevention and Control Program; CRP = Clinical Research Program; TPR = Tumor Progression and Recurrence Program; CBB = Cancer Biology and Biochemistry Program


  1. Lowther WT(CBB), Haynes AC. Reduction of cysteine sulfinic acid in eukaryotic, typical 2-cys peroxiredoxins by sulfiredoxin. Antioxid Redox Signal. 2011;15(1): 99-109. PMC3110103.
  2. Gassman NR, Clodfelter JE, McCauley AK, Bonin K, Salsbury FR(CBB), Scarpinato KD(CBB). Cooperative nuclear localization sequences lend a novel role to the n-terminal region of MSH6. Plos One. 2011;6(3): e17907. PMC3060103.
  3. Ghosh S, Salsbury FR, Jr.(CBB), Horita DA(CBB), Gmeiner WH(CBB). Zn2+ selectively stabilizes FdU-substituted DNA through a unique major groove binding motif. Nucleic Acids Res. 2011;39(10): 4490-8. PMC3105383.
  4. Tome CML, Palma E, Ferluga S, Lowther WT(CBB), Hantgan R, Wykosky J, Debinski W(TPR). Structural and functional characterization of monomeric ephrina1 binding site to EphA2 receptor. J Biol Chem. 2012;287(17): 14012-1402. PMC3340174.
  5. Salsbury FR, Jr.(CBB), Poole LB(CBB), Fetrow JS. Electrostatics of cysteine residues in proteins: Parameterization and validation of a simple model. Proteins. 2012;80(11): 2583-91. PMC3826958.
  6. Negureanu L, Salsbury FR(CBB). The molecular origin of the MMR-dependent apoptosis pathway from dynamics analysis of MutS alpha-DNA complexes. J Biomol Struct Dyn. 2012;30(3): 347-361. PMC3389999.
  7. Salsbury FR(CBB), Yuan Y, Knaggs MH, Poole LB(CBB), Fetrow JS. Structural and Electrostatic Asymmetry at the Active Site in Typical and Atypical Peroxiredoxin Dimers. Journal of Physical Chemistry B. 2012;116(23): 6832-6843. PMC3383837.
  8. Negureanu L, Salsbury FR. Insights into protein - DNA interactions, stability and allosteric communications: a computational study of mutSα-DNA recognition complexes. J Biomol Struct Dyn. 2012; 29:757-76. PMC3547537.
  9. Negureanu L, Salsbury FR, Jr.(CBB). Destabilization of the MutSalpha's protein-protein interface due to binding to the DNA adduct induced by anticancer agent carboplatin via molecular dynamics simulations. J Mol Model. 2013;19(11): 4969-89. PMC3880575.
  10. AbdelHafez EM, Diamanduros A, Negureanu L, Luy Y, Bean JH, Zielke K, Crowe B, Vasilyeva A, Clodfelter JE, Salsbury FR(CBB), King SB(CBB), et al. Computational and synthetic studies towards improving rescinnamine as an inducer of MSH2-dependent apoptosis in cancer treatment. Mol Cancer Biol. 2013;1(1). PMC4254817.
  11. Ghosh S, Salsbury FR, Jr.(CBB), Horita DA(CBB), Gmeiner WH(CBB). Cooperative stabilization of Zn(2+):DNA complexes through netropsin binding in the minor groove of FdU-substituted DNA. J Biomol Struct Dyn. 2013;31(11): 1301-10. PMC3825453.
  12. Haynes AC, Qian J, Reisz JA, Furdui CM(CBB), Lowther WT(CBB). Molecular basis for the resistance of human mitochondrial 2-cys peroxiredoxin 3 to hyperoxidation. J Biol Chem. 2013;288(41): 29714-23. PMC3795269.
  13. Ghosh S, Salsbury FR, Jr.(CBB), Horita DA(CBB), Gmeiner WH(CBB). Cooperative stabilization of Zn(2+):DNA complexes through netropsin binding in the minor groove of FdU-substituted DNA. J Biomol Struct Dyn. 2013;31(11): 1301-10. PMC3825453.
  14. Huhn AJ, Parsonage D, Horita DA(CBB), Torti FM, Torti SV, Hollis T(CBB). The high molecular weight kininogen domain 5 is an intrinsically unstructured protein and its interaction with ferritin is metal mediated. Protein Sci. 2014;23: 1013-22. PMC4116651.
  15. Fye JM, Coffin SR, Orebaugh CD, Hollis T(CBB), Perrino FW(CBB). The Arg-62 residues of the TREX1 exonuclease act across the dimer interface contributing to catalysis in the opposing protomers. J Biol Chem. 2014;289: 11556-65. PMC4036290.
  16. Stuart CH, Horita DA(CBB), Thomas MJ(TPR), Salsbury FR, Jr.(CBB), Lively MO(TPR), Gmeiner WH(CBB). Site-specific DNA-doxorubicin conjugates display enhanced cytotoxicity to breast cancer cells. Bioconjug Chem. 2014;25(2): 406-13. PMC3983131.
  17. Negureanu L, Salsbury FR, Jr.(CBB). Non-specificity and synergy at the binding site of the carboplatin-induced DNA adduct via molecular dynamics simulations of the MutSalpha-DNA recognition complex. J Biomol Struct Dyn. 2014;32: 969-92. PMC3884054.  
  18. Godwin R, Gmeiner W(CBB), Salsbury FR, Jr.(CBB). Importance of long-time simulations for rare event sampling in zinc finger proteins. J Biomol Struct Dyn. 2015: 1-10. PMC4600012.
  19. Lu Y, Salsbury FR, Jr.(CBB). Autoinhibitory mechanisms of ERG studied by molecular dynamics simulations. AIP Adv. 2015;5(1): 017130. PMC4387600.
  20. Cunniff B, Newick K, Nelson KJ, Wozniak AN, Beuschel S, Leavitt B, Bhave A, Butnor K, Koenig A, Lowther WT(CBB), James AM, et al.  Disabling mitochondrial peroxide metabolism via combinatorial targeting of peroxiredoxin 3 as an effective therapeutic approach for malignant mesothelioma. PLoS One. 2015;10(5): e0127310  PMC4444329.
  21. Davis RR, Shaban NM, Perrino FW(CBB), Hollis T(CBB).  Crystal structure of RNA-DNA duplex provides insight into conformational changes induced by RNase H binding. Cell Cycle. 2015;14(4): 668-73 PMC4615118.

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