Stacey Wetmore



  • Kathuria, P., Singh, P., Sharma, P., Manderville, R.A., and Wetmore, S.D. (2019) Molecular Dynamics Study of One-Base Deletion Duplexes Containing the Major DNA Adduct Formed by Ochratoxin A: Effects of Sequence Context and Adduct Ionization State on Lesion Site Structure and Mutagenicity. J. Phys. Chem. B. 123(32): 6980-6989. DOI: 10.1021/acs.jpcb.9b06489
  • Prabhakar, P.S., Manderville, R.A. and Wetmore, S.D. (2019) Impact of the Position of the Chemically Modified 5-Furyl-2′-Deoxyuridine Nucleoside on the Thrombin DNA Aptamer–Protein Complex: Structural Insights into Aptamer Response from MD Simulations. Molecules 24(16): 2908. DOI: 10.3390/molecules24162908
  • Turnbull, D., Wetmore, S.D., and Gerken, M. (2019) Stabilization of [WF5 ]+ by Bidentate N-Donor Ligands. Angew. Chem. Int. Ed. Engl. DOI: 10.1002/anie.201906600
  • Wilson, K.A., Garden, J.L., Wetmore, N.T., Felske, L.R., and Wetmore, S.D. (2019) DFT and MD Studies of Formaldehyde-Derived DNA Adducts: Molecular-Level Insights into the Differential Mispairing Potentials of the Adenine, Cytosine, and Guanine Lesions. J. Phys. Chem. A. 123(29):6229-6240. DOI: 10.1021/acs.jpca.9b03899
  • Turnbull, D., Wetmore, S.D., and Gerken, M. (2019) Synthesis, Characterization, and Lewis Acid Behavior of [W(NC6F5)F4]x and Computational Study of W(NR)F4 (R = H, F, CH3, CF3, C6H5, C6F5), W(NC6F5)F4(NCCH3), and W(NC6F5)F4(NC5H5)n (n= 1, 2). Inorg. Chem. 58(9): 6363-6375. DOI: 10.1021/acs.inorgchem.9b00574 (IF: 4.85)
  • Kaur, S., Sharma, P., and Wetmore, S.D. (2019) Can Cyanuric Acid and 2,4,6-Triaminopyrimidine Containing Ribonucleosides be Components of Prebiotic RNA? Insights from QM Calculations and MD Simulations. Chemphyschem. 20: 1425. DOI: 10.1002/cphc.201900237 (IF: 2.947) (Invited journal cover)
  • Stuart, D., Wetmore, S.D., and Gerken, M. (2019) Syntheses, characterization, and computational study of AsF5 adducts with ketones. J. Fluor. Chem. 221: 9-16. DOI: 10.1016/j.jfluchem.2019.02.011 (IF: 2.055)
  • Wilson, K.A., Fernandes, P.A., Ramos, M.J., and Wetmore, S.D.* (2019) Exploring the Identity of the General Base for a DNA Polymerase Catalyzed Reaction Using QM/MM: The Case Study of Human Translesion Synthesis Polymerase η. ACS Catal. 9(3): 2543-2551. DOI: 10.1021/acscatal.8b04889 (IF: 12.221)
  • Chung, A.J., Deore, P.S., Al-Abdul-Wahid, S., Aboelnga, M.M., Wetmore, S.D.*, and Manderville, R.A.* (2019) Acceptor Influence on Thiolate Sensing by Hemicyanine Dyes. J. Org. Chem. 84(4): 2261-2268. DOI: 10.1021/acs.joc.9b00066 (IF: 4.805)
  • Wilson, K.A., Holland, C.D., and Wetmore, S.D.* (2019) Uncovering a unique approach for damaged DNA replication: A computational investigation of a mutagenic tobacco-derived thymine lesion. Nucleic Acids Res. 47(4):1871-1879. DOI: 10.1093/nar/gky1265 (IF: 11.561)


  • Lenz, S.A.P. and Wetmore, S.D.* (2018) Structural explanation for the tunable substrate specificity of an E. coli nucleoside hydrolase: insights from molecular dynamics simulations. J. Comput. Aided Mol. Des. 32(12): 1375-1388. DOI: 10.1007/s10822-018-0178-y (IF: 2.356)
  • Wilson, K.A., Garden, J.L., Wetmore, N.T., and Wetmore, S.D.* (2018) Computational insights into the mutagenicity of two tobacco-derived carcinogenic DNA lesions. Nucleic Acids Res. 46(22): 11858-11868. DOI: 10.1093/nar/gky1071 (IF: 11.561)
  • Turnbull, D., Kostiuk, N., Wetmore, S.D. and Gerken, M.* (2018) Syntheses, characterisation, and computational studies of tungsten hexafluoride adducts with pyridine and its derivatives. J. Fluorine Chem. 215: 1-9. DOI: 10.1016/j.jfluchem.2018.08.007 (IF: 1.879)
  • Kathuria, P., Sharma, P., Manderville, R.A. and Wetmore, S.D.* (2018) Molecular dynamics simulations of mismatched DNA duplexes associated with the major C8-linked 2′-deoxyguanosine adduct of the food mutagen ochratoxin A: Influence of opposing base, adduct ionization state and sequence on the structure of damaged DNA. Chem. Res. Toxicol. 31(8): 712-720. DOI: 10.1021/acs.chemrestox.8b00064 (IF: 3.432)
  • Dahlman, H.A., Berger, F.D., Kung, R.W., Wyss, L.A., Gubler, I, McKeague, M., Wetmore, S.D., and Sturla, S.J. (2018) Fluorescent elongated hydrophobic nucleobase analogues stabilize DNA duplexes containing O6-alkylguanine adducts. Helv. Chim. Acta. 101(7): e1800066. DOI: 10.1002/hlca.201800066 (IF: 1.071)
  • Kung, R.W., Sharma, P., and Wetmore, S.D.* (2018) Effect of Size and Shape of Nitrogen-Containing Aromatics on Conformational Preferences of DNA Containing Damaged Guanine. J. Chem. Inf. Model. 58(7): 1415-1452. DOI: 10.1021/acs.jcim.8b00238 (IF: 3.760)
  • Cai, A., Wilson, K.A., Patnaik, S., Wetmore, S.D. and Cho, B.P.* (2018) DNA base sequence effects on bulky lesion-induced conformational heterogeneity during DNA replication. Nucleic Acids Res. 46(12):6356-6370. DOI: 10.1093/nar/gky409 (IF: 10.162)
  • Van Riesen, A.J., Fadock, K.L., Deore, P.S., Desoky, A., Manderville, R.A.*, Sowlati-Hashjin, S. and Wetmore, S.D.* (2018) Manipulation of a DNA aptamer-protein binding site through arylation of internal guanine residues. Org. Biomol. Chem.  16(20): 3831-3840. DOI: 10.1039/c8ob00704g (IF: 3.564)
  • Berger, F.D., Sturla, S.J.*, Kung, R.W., Montina, T., Wetmore, S.D.* and Manderville, R.A.* (2018) Conformational Preference and Fluorescence Response of a C-Linked C8-Biphenyl-Guanine Lesion in the NarI Mutational Hotspot: Evidence for Enhanced I Adduct Formation. Chem. Res. Toxicol. 31(1): 37-47. DOI: 10.1021/acs.chemrestox.7b00266 (IF: 3.278)
  • Sowlati-Hashjin, S. and Wetmore, S.D.* (2018) Structural Insight into the Discrimination between 8-Oxoguanine Glycosidic Conformers by DNA Repair Enzymes: A Molecular Dynamics Study of Human Oxoguanine Glycosylase 1 and Formamidopyrimidine-DNA Glycosylase. Biochemistry  57(7): 1144-1154. DOI: 10.1021/acs.biochem.7b01292 (IF: 2.938)
  • Felske, L.R., Lenz, S.A.P., and Wetmore, S.D.* (2018) Quantum Chemical Studies of the Structure and Stability of N-Methylated DNA Nucleobase Dimers: Insights into the Mutagenic Base Pairing of Damaged DNA. J. Phys. Chem. A122(1): 410-419. DOI: 10.1021/acs.jpca.7b10485 (IF: 2.847) (Invited article)


  • Lenz, S.A.P. and Wetmore, S.D.* (2017) QM/MM Study of the Reaction Catalyzed by Alkyladenine DNA Glycosylase: Examination of the Substrate Specificity of a DNA Repair Enzyme.  J. Phys. Chem. B.  121(49): 11096-11108. DOI: 10.1021/acs.jpcb.7b09646 (IF: 3.177)
  • Stuart, D., Wetmore, S.D. and Gerken, M.* (2017) Solid-State Structure of Protonated Ketones and Aldehydes. Angew. Chem. Int. Ed. Eng. 56(51): 1638-16384. DOI: 10.1002/anie.201710263 (IF: 11.994)
  • Kaur, S., Sharma, P.*, and Wetmore, S.D.* (2017) Structural and electronic properties of barbituric acid and melamine-containing ribonucleosides as plausible components of prebiotic RNA: implications for prebiotic self-assembly. Phys. Chem. Chem. Phys. 19(45): 30762-30771. DOI: 10.1039/c7cp06123d (IF: 4.123)
  • Turnbull, D., Wetmore, S.D., and Gerken, M. (2017) Syntheses and Characterization of W(NC6F5)F5– and W2(NC6F5)2F9– Salts and Computational Studies of the W(NR)F5– (R = H, F, CH3, CF3, C6H5, C6F5) and W2(NC6F5)2F9– Anions. Inorg. Chem. DOI: 10.1021/acs.inorgchem.7b02048 (IF: 4.857)
  • Negi, I., Kathuria, P. Sharma, P. and Wetmore, S.D. (2017) How do hydrophobic nucleobases differ from natural DNA nucleobases? Comparison of structural features and duplex properties from QM calculations and MD simulations. Physical Chemistry Chemical Physics. DOI: 10.1039/C7CP02576A (IF: 4.123)
  • Wilson, K.A., Szemethy, K.G., and Wetmore, S.D. (2017) Conformational flexibility and base-pairing tendency of the tobacco carcinogen O6-[4-oxo-4-(3-pyridyl)butyl]guanine. Biophysical Chemistry. DOI: 10.1016/j.bpc.2017.06.001 (IF: 1.28)
  • Wilson, K.A., and Wetmore, S.D. (2017) Combining crystallographic and quantum chemical data to understand DNA-protein π-interactions in nature. Structural Chemistry. DOI: 10.1007/s11224-017-0954-7 (IF: 1.582)
  • Wilson, K.A., and Wetmore, S.D. (2017) Molecular Insights into the Translesion Synthesis of Benzyl-Guanine from Molecular Dynamics Simulations: Structural Evidence for Mutagenic and Non-Mutagenic Replication. Biochemistry. DOI: 10.1021/acs.biochem.6b01247 (IF: 2.876)
  • Manderville, R.A. and Wetmore, S.D. (2017) Understanding the Mutagenicity of O-Linked and C-Linked Guanine DNA Adducts: A Combined Experimental and Computational Approach. Chem. Res. Toxicol. 30(1): 177-88. DOI: 10.1021/acs.chemrestox.6b00323 (IF: 3.025)


  • Lenz, S.A.P., Kohout, J.D., and Wetmore, S.D. (2016) Hydrolytic Glycosidic Bond Cleavage in RNA Nucleosides: Effects of the 2′-Hydroxy Group and Acid–Base Catalysis. J. Phys. Chem. B 120(50): 12795-806. DOI: 10.1021/acs.jpcb.6b09620 (IF: 3.187)
  • Albrecht, L., Wilson, K.A., and Wetmore, S.D. (2016) Computational evaluation of nucleotide insertion opposite expanded and widened DNA by the translesion synthesis polymerase Dpo4. Molecules 21(7): E822. DOI: 10.3390/molecules21070822 (IF: 2.465)
  • Wilson, K.A., Holland, D.J., Wetmore, S.D. (2016) Topology of RNA–protein nucleobase–amino acid π–π interactions and comparison to analogous DNA–protein π–π contacts. RNA 22: 696-708. DOI: 10.1261/rna.054924.115 (IF: 4.39)
  • Fadock, K.L., Manderville, R.A., Sharma, P., Wetmore, S.D. (2016) Optimization of fluorescent 8-heteroaryl-guanine probes for monitoring protein-mediated duplex → G-quadruplex exchange. Org. Biomol. Chem. 14: 4406-19. DOI: 10.1039/C6OB00474A (IF: 3.562)
  • Churchill, C.D., Eriksson, L.A., Wetmore, S.D. (2016) DNA Distortion Caused by Uracil-Containing Intrastrand Cross-Links. J. Phys. Chem. B 120: 1195-1204. DOI: 10.1021/acs.jpcb.5b10381 (IF: 3.187)
  • Lenz, S.A. and Wetmore, S.D. (2016) Evaluating the Substrate Selectivity of Alkyladenine DNA Glycosylase: The Synergistic Interplay of Active Site Flexibility and Water Reorganization. Biochemistry 55: 798-808. DOI: 10.1021/acs.biochem.5b01179 (IF: 2.876)
  • Kathuria, P., Sharma, P., and Wetmore, S. D. (2016) Effect of base sequence context on the conformational heterogeneity of aristolactam-I adducted DNA: structural and energetic insights into sequence-dependent repair and mutagenicity. Toxicol. Res. 5: 197-209. DOI: 10.1039/C5TX00302D (IF: 3.983)


  • Kathuria, P., Sharma, P., and Wetmore, S. D. (2015) Adenine versus guanine DNA adducts of aristolochic acids: role of the carcinogen-purine linkage in the differential global genomic repair propensity. Nucleic Acids Res. 43: 7388-97. DOI: 10.1093/nar/gkv701 (IF: 9.112)
  • Kathuria, P., Sharma, P., Abendong, M. N., and Wetmore, S. D. (2015) Conformational Preferences of DNA following Damage by Aristolochic Acids: Structural and Energetic Insights into the Different Mutagenic Potential of the ALI and ALII-N-6-dA Adducts. Biochemistry 54: 2414-28. DOI: 10.1021/bi501484m (IF: 3.015)
  • Wilson, K. A., Wells, R. A., Abendong, M. N., Anderson, C. B., Kung, R. W. and Wetmore, S. D. (2015) Landscape of π–π and Sugar–π Contacts in DNA–protein Interactions. J. Biomol. Struct. Dyn. 34: 184-200. DOI: 10.1080/07391102.2015.1013157 (IF: 2.919)
  • Witham, A. A., Verwey, A. M. R., Sproviero, M., Manderville, R. A., Sharma, P., and Wetmore, S. D. (2015) Chlorine Functionalization of a Model Phenolic C8-Guanine Adduct Increases Conformational Rigidity and Blocks Extension by a Y-Family DNA Polymerase. Chem. Res. Toxicol. 28: 1346-56. DOI: 10.1021/acs.chemrestox.5b00143 (IF: 3.529)
  • Witham, A. A., Sharma, P., Wetmore, S. D., Gabryelski, W., and Manderville, R. A. (2015) Chlorine substitution promotes phenyl radical loss from C8-phenoxy-2 '-deoxyguanosine adducts: implications for biomarker identification from chlorophenol exposure. J. Mass Spectrom. 50: 81-7. DOI: 10.1002/jms.3475 (IF: 2.379)
  • Sproviero, M., Verwey, A. M. R., Witham, A. A., Manderville, R. A., Sharma, P., and Wetmore, S. D. (2015) Enhancing Bulge Stabilization through Linear Extension of C8-Aryl-Guanine Adducts to Promote Polymerase Blockage or Strand Realignment to Produce a C:C Mismatch. Chem. Res. Toxicol. 28: 1647-58. DOI: 10.1021/acs.chemrestox.5b00233 (IF: 3.529)
  • Sowlati-Hashjin, S., and Wetmore, S. D. (2015) Quantum mechanical study of the beta- and delta-lyase reactions during the base excision repair process: application to FPG. Phys. Chem. Chem. Phys. 17: 24696-706. DOI: 10.1039/c5cp04250j (IF: 4.493)
  • Sharma, P., Yazdi, M. M., Merriman, A., Manderville, R. A., and Wetmore, S. D. (2015) Influence of the Linkage Type and Functional Groups in the Carcinogenic Moiety on the Conformational Preferences of Damaged DNA: Structural and Energetic Characterization of Carbon- and Oxygen-Linked C-8-Phenolic-Guanine Adducts. Chem. Res. Toxicol. 28: 782-96. DOI: 10.1021/tx500527p (IF: 3.529)
  • Lenz, S. A. P., Kellie, J. L., and Wetmore, S. D. (2015) Glycosidic Bond Cleavage in DNA Nucleosides: Effect of Nucleobase Damage and Activation on the Mechanism and Barrier. J. Phys. Chem. B 119: 15601-12. DOI: 10.1021/acs.jpcb.5b10337 (IF: 3.302)
  • Kellie, J. L., Wilson, K. A., and Wetmore, S. D. (2015) An ONIOM and MD Investigation of Possible Monofunctional Activity of Human 8-Oxoguanine-DNA Glycosylase (hOgg1). J. Phys. Chem. B 119: 8013-23. DOI: 10.1021/acs.jpcb.5b04051 (IF: 3.302)
  • Hussain, H. B., Wilson, K. A., and Wetmore, S. D. (2015) Serine and Cysteine pi-Interactions in Nature: A Comparison of the Frequency, Structure, and Stability of Contacts Involving Oxygen and Sulfur. Aust. J. Chem. 68: 385-95. DOI: 10.1071/CH14598 (IF: 1.558)


  • Wilson, K. A., and Wetmore, S. D. (2014) Complex Conformational Heterogeneity of the Highly Flexible O6-Benzyl-guanine DNA Adduct. Chem. Res. Toxicol. 27: 1310-25. DOI: 10.1021/tx500178x (IF: 3.529)
  • Wilson, K. A., Kellie, J. L., and Wetmore, S. D. (2014) DNA-protein pi-interactions in nature: abundance, structure, composition and strength of contacts between aromatic amino acids and DNA nucleobases or deoxyribose sugar. Nucleic Acids Res. 42: 6726-41. DOI: 10.1093/nar/gku269 (IF: 9.112)
  • Sproviero, M., Verwey, A. M. R., Rankin, K. M., Witham, A. A., Soldatov, D. V., Manderville, R. A., Fekry, M. I., Sturla, S. J., Sharma, P., and Wetmore, S. D. (2014) Structural and biochemical impact of C8-aryl-guanine adducts within the Narl recognition DNA sequence: influence of aryl ring size on targeted and semi-targeted mutagenicity. Nucleic Acids Res. 42: 13405-21. DOI: 10.1093/nar/gku1093 (IF: 9.112)
  • Sproviero, M., Fadock, K. L., Witham, A. A., Manderville, R. A., Sharma, P., and Wetmore, S. D. (2014) Electronic tuning of fluorescent 8-aryl-guanine probes for monitoring DNA duplex-quadruplex exchange. Chem. Sci. 5: 788-96. DOI: 10.1039/C3SC52625A (IF: 9.212)
  • Sowlati-Hashjin, S., and Wetmore, S. D. (2014) Computational Investigation of Glycosylase and beta-Lyase Activity Facilitated by Proline: Applications to FPG and Comparisons to hOgg1. J. Phys. Chem. B 118: 14566-77. DOI: 10.1021/jp507783d (IF: 3.302)
  • Sharma, P., Manderville, R. A., and Wetmore, S. D. (2014) Structural and energetic characterization of the major DNA adduct formed from the food mutagen ochratoxin A in the NarI hotspot sequence: influence of adduct ionization on the conformational preferences and implications for the NER propensity. Nucleic Acids Res. 42: 11831-45. DOI: 10.1093/nar/gku821 (IF: 9.112)


  • Wells, R. A., Kellie, J. L., and Wetmore, S. D. (2013) Significant Strength of Charged DNA-Protein pi-pi Interactions: A Preliminary Study of Cytosine. J. Phys. Chem. B 117: 10462-74. DOI: 10.1021/jp406829d (IF: 3.302)
  • Teklebrhan, R. B., Owens, N. W., Xidos, J. D., Schreckenbach, G., Wetmore, S. D., and Schweizer, F. (2013) Conformational Preference of Fused Carbohydrate-Templated Proline Analogues-A Computational Study. J. Phys. Chem. B 117: 199-205. DOI: 10.1021/jp310690c (IF: 3.302)
  • Sharma, P., Manderville, R. A., and Wetmore, S. D. (2013) Modeling the Conformational Preference of the Carbon-Bonded Covalent Adduct Formed upon Exposure of 2 '-Deoxyguanosine to Ochratoxin A. Chem. Res. Toxicol. 26: 803-16. DOI: 10.1021/tx4000864 (IF: 3.529)
  • Sharma, P., Lait, L. A., and Wetmore, S. D. (2013) yDNA versus yyDNA pyrimidines: computational analysis of the effects of unidirectional ring expansion on the preferred sugar-base orientation, hydrogen-bonding interactions and stacking abilities. Phys. Chem. Chem. Phys. 15: 2435-48. DOI: 10.1039/c2cp43910g (IF: 4.493)
  • Sharma, P., Lait, L. A., and Wetmore, S. D. (2013) Exploring the limits of nucleobase expansion: computational design of naphthohomologated (xx-) purines and comparison to the natural and xDNA purines. Phys. Chem. Chem. Phys. 15: 15538-49. DOI: 10.1039/C3CP52656A (IF: 4.493)
  • Naziga, E. B., Schweizer, F., and Wetmore, S. D. (2013) Solvent Interactions Stabilize the Polyproline II Conformation of Glycosylated Oligoprolines. J. Phys. Chem. B 117: 2671-81. DOI: 10.1021/jp312487v (IF: 3.302)
  • Navarro-Whyte, L., Kellie, J. L., Lenz, S. A. P., and Wetmore, S. D. (2013) Hydrolysis of the damaged deoxythymidine glycol nucleoside and comparison to canonical DNA. Phys. Chem. Chem. Phys. 15: 19343-52. DOI: 10.1039/c3cp53217h (IF: 4.493)
  • Kuska, M. S., Yazdi, M. M., Witham, A. A., Dahlmann, H. A., Sturla, S. J., Wetmore, S. D., and Manderville, R. A. (2013) Influence of Chlorine Substitution on the Hydrolytic Stability of Biaryl Ether Nucleoside Adducts Produced by Phenolic Toxins. J. Org. Chem. 78: 7176-85. DOI: 10.1021/jo401122j (IF: 4.721)
  • Kuska, M. S., Witham, A. A., Sproviero, M., Manderville, R. A., Yazdi, M. M., Sharma, P., and Wetmore, S. D. (2013) Structural Influence of C8-Phenoxy-Guanine in the NarI Recognition DNA Sequence. Chem. Res. Toxicol. 26: 1397-1408. DOI: 10.1021/tx400252g (IF: 3.529)
  • Kellie, J. L., Wilson, K. A., and Wetmore, S. D. (2013) Standard Role for a Conserved Aspartate or More Direct Involvement in Deglycosylation? An ONIOM and MD Investigation of Adenine-DNA Glycosylase. Biochemistry 52: 8753-65. DOI: 10.1021/bi401310w (IF: 3.015)
  • Kellie, J. L., and Wetmore, S. D. (2013) Selecting DFT methods for use in optimizations of enzyme active sites: applications to ONIOM treatments of DNA glycosylases. Can. J. Chem. 91: 559-72. DOI: 10.1139/cjc-2012-0506 (IF: 1.061)


  • Rutledge, L. R., and Wetmore, S. D. (2012) A computational proposal for the experimentally observed discriminatory behavior of hypoxanthine, a weak universal nucleobase. Phys. Chem. Chem. Phys. 14: 2743-53. DOI: 10.1039/c2cp23600a (IF: 4.493)
  • Rankin, K. M., Sproviero, M., Rankin, K., Sharma, P., Wetmore, S. D., and Manderville, R. A. (2012) C-8-Heteroaryl-2 '-deoxyguanosine Adducts as Conformational Fluorescent Probes in the NarI Recognition Sequence. J. Org. Chem. 77: 10498-508. DOI: 10.1021/jo302164c (IF: 4.721)
  • Naziga, E. B., Schweizer, F., and Wetmore, S. D. (2012) Conformational Study of the Hydroxyproline-O-Glycosidic Linkage: Sugar-Peptide Orientation and Prolyl Amide lsomerization in (alpha/beta) Galactosylated 4(R/S)-Hydroxyproline. J. Phys. Chem. B 116: 860-71. DOI: 10.1021/jp207479q (IF: 3.302)
  • Millen, A. L., Sharma, P., and Wetmore, S. D. (2012) C8-linked bulky guanosine DNA adducts: experimental and computational insights into adduct conformational preferences and resulting mutagenicity. Future Med. Chem. 4: 1981-2007. DOI: 10.4155/fmc.12.138 (IF: 3.744)
  • Manderville, R. A., Omumi, A., Rankin, K. M., Wilson, K. A., Millen, A. L., and Wetmore, S. D. (2012) Fluorescent C-Linked C-8-Aryl-guanine Probe for Distinguishing syn from anti Structures in Duplex DNA. Chem. Res. Toxicol. 25: 1271-80. DOI: 10.1021/tx300152q (IF: 3.529)
  • Lenz, S. A. P., Kellie, J. L., and Wetmore, S. D. (2012) Glycosidic Bond Cleavage in Deoxynucleotides: Effects of Solvent and the DNA Phosphate Backbone in the Computational Model. J. Phys. Chem. B 116: 14275-84. DOI: 10.1021/jp3096677 (IF: 3.302)
  • Kellie, J. L., and Wetmore, S. D. (2012) Mechanistic and Conformational Flexibility of the Covalent Linkage Formed during beta-Lyase Activity on an AP-Site: Application to hOgg1. J. Phys. Chem. B 116: 10786-97. DOI: 10.1021/jp306344g (IF: 3.302)
  • Kellie, J. L., Navarro-Whyte, L., Carvey, M. T., and Wetmore, S. D. (2012) Combined Effects of pi-pi Stacking and Hydrogen Bonding on the (N1) Acidity of Uracil and Hydrolysis of 2 '-Deoxyuridine. J. Phys. Chem. B 116: 2622-32. DOI: 10.1021/jp2121627 (IF: 3.302)


  • Schlitt, K. M., Millen, A. L., Wetmore, S. D., and Manderville, R. A. (2011) An indole-linked C8-deoxyguanosine nucleoside acts as a fluorescent reporter of Watson-Crick versus Hoogsteen base pairing. Org. Biomol. Chem. 9: 1565-71. DOI: 10.1039/c0ob00883d (IF: 3.562)
  • Rutledge, L. R., and Wetmore, S. D. (2011) Modeling the Chemical Step Utilized by Human Alkyladenine DNA Glycosylase: A Concerted Mechanism Aids in Selectively Excising Damaged Purines. J. Am. Chem. Soc. 133: 16258-69. DOI: 10.1021/ja207181c (IF: 12.113)
  • Rutledge, L. R., Navarro-Whyte, L., Peterson, T. L., and Wetmore, S. D. (2011) Effects of Extending the Computational Model on DNA-Protein T-shaped Interactions: The Case of Adenine-Histidine Dimers. J. Phys. Chem. A 115: 12646-58. DOI: 10.1021/jp203248j (IF: 2.693)
  • Przybylski, J. L., and Wetmore, S. D. (2011) A QM/QM Investigation of the hUNG2 Reaction Surface: The Untold Tale of a Catalytic Residue. Biochemistry 50: 4218-27. DOI: 10.1021/bi2003394 (IF: 3.015)
  • Omumi, A., Millen, A. L., Wetmore, S. D., and Manderville, R. A. (2011) Fluorescent Properties and Conformational Preferences of C-Linked Phenolic-DNA Adducts. Chem. Res. Toxicol. 24: 1694-1709. DOI: 10.1021/tx200247f (IF: 3.529)
  • Millen, A. L., Kamenz, B. L., Leavens, F. M. V., Manderville, R. A., and Wetmore, S. D. (2011) Conformational Flexibility of C8-Phenoxylguanine Adducts in Deoxydinucleoside Monophosphates. J. Phys. Chem. B 115: 12993-13002. DOI: 10.1021/jp2057332 (IF: 3.302)
  • Leavens, F. M. V., Churchill, C. D. M., Wang, S., and Wetmore, S. D. (2011) Evaluating How Discrete Water Molecules Affect Protein DNA pi-pi and pi(+)-pi Stacking and T-Shaped Interactions: The Case of Histidine-Adenine Dimers. J. Phys. Chem. B 115: 10990-11003. DOI: 10.1021/jp205424z (IF: 3.302)
  • Churchill, C. D. M., and Wetmore, S. D. (2011) Developing a computational model that accurately reproduces the structural features of a dinucleoside monophosphate unit within B-DNA. Phys. Chem. Chem. Phys. 13: 16373-83. DOI: 10.1039/c1cp21689a (IF: 4.493)
  • Churchill, C. D. M., Eriksson, L. A., and Wetmore, S. D. (2011) Formation Mechanism and Structure of a Guanine-Uracil DNA Intrastrand Cross-Link. Chem. Res. Toxicol. 24: 2189-99. DOI: 10.1021/tx2003239 (IF: 3.529)


  • Teklebrhan, R. B., Zhang, K., Schreckenbach, G., Schweizer, F., and Wetmore, S. D. (2010) Intramolecular Hydrogen Bond-Controlled Prolyl Amide Isomerization in Glucosyl 3(S)-Hydroxy-5-hydroxymethylproline Hybrids: A Computational Study. J. Phys. Chem. B 114: 11594-602. DOI: 10.1021/jp1006186 (IF: 3.302)
  • Shim, E. J., Przybylski, J. L., and Wetmore, S. D. (2010) Effects of Nucleophile, Oxidative Damage, and Nucleobase Orientation on the Glycosidic Bond Cleavage in Deoxyguanosine. J. Phys. Chem. B 114: 2319-26. DOI: 10.1021/jp9113656 (IF: 3.302)
  • Rutledge, L. R., and Wetmore, S. D. (2010) The assessment of density functionals for DNA-protein stacked and T-shaped complexes. Can. J Chem. 88: 815-30. DOI: 10.1139/V10-046 (IF: 1.061)
  • Rutledge, L. R., Churchill, C. D. M., and Wetmore, S. D. (2010) A Preliminary Investigation of the Additivity of pi-pi or pi(+)-pi Stacking and T-Shaped Interactions between Natural or Damaged DNA Nucleobases and Histidine. J. Phys. Chem. B 114: 3355-67. DOI: 10.1021/jp911990g (IF: 3.302)
  • Przybylski, J. L., and Wetmore, S. D. (2010) Modeling the Dissociative Hydrolysis of the Natural DNA Nucleosides. J. Phys. Chem. B 114: 1104-13. DOI: 10.1021/jp9098717 (IF: 3.302)
  • Millen, A. L., Manderville, R. A., and Wetmore, S. D. (2010) Conformational Flexibility of C8-Phenoxyl-2 '-deoxyguanosine Nucleotide Adducts. J. Phys. Chem. B 114: 4373-82. DOI: 10.1021/jp911993f (IF: 3.302)
  • Millen, A. L., Churchill, C. D. M., Manderville, R. A., and Wetmore, S. D. (2010) Effect of Watson-Crick and Hoogsteen Base Pairing on the Conformational Stability of C8-Phenoxyl-2 '-deoxyguanosine Adducts. J. Phys. Chem. B 114: 12995-13004. DOI: 10.1021/jp105817p (IF: 3.302)
  • Churchill, C. D. M., Rutledge, L. R., and Wetmore, S. D. (2010) Effects of the biological backbone on stacking interactions at DNA-protein interfaces: the interplay between the backbone···pi and pi···pi components. Phys. Chem. Chem. Phys. 12: 14515-26. DOI: 10.1039/c0cp00550a (IF: 4.493)