个人简介

B.Sc. (Hons.) (Chemistry and Mathematics); Ph.D. (Computational Chemistry)

研究领域

Computational chemistry, Molecular modeling, DNA structure and function, DNA damage mechanisms, DNA repair enzymes, Modified DNA components, Weak interactions, Hydrogen-bond strengths, Stacking interactions, ab initio methods, Density functional theory, Electronic structure, One-electron properties, Reaction mechanisms

Our research falls under a branch of chemistry known as computational chemistry. Computational chemistry uses calculations on computers to study the structure, properties and reactions of chemical systems. Calculations are particularly useful when information is difficult to obtain from experiment. Our research investigates systems related to DNA damage and repair. We are interested in the properties of damaged DNA moieties and the mechanism of action of DNA repair enzymes. We are also interested in the properties of modified DNA and protein components that have applications in biology and medicine.

近期论文

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(104) P. Kathuria, P. Sharma and S. D. Wetmore,* "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., DOI: 10.1039/C5TX00302D (2016). (103) S. Sowlati Hashjin, and S. D. Wetmore,* "Quantum Mechanical Study of the β- and δ-Lyase Reactions during the Base Excision Repair Process: Application to FPG", Phys. Chem. Chem. Phys., 17(38), 24696-24706 (2015). (102) M. Sproviero, A. M. R. Verwey, A. A. Witham, R. A. Manderville,* P. Sharma, S. D. Wetmore,* "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(8), 1647-1658 (2015). (101) P. Kathuria, P. Sharma and S. D. Wetmore,* "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(15), 7388-7397 (2015). (100) J. L. Kellie, K. A. Wilson and S. D. Wetmore,* "An ONIOM and MD Investigation of Possible Monofunctional Activity of Human 8-Oxoguanine–DNA Glycosylase (hOgg1)", J. Phys. Chem. B, 119(25), 8013-8023 (2015). (99) A. A. Witham, A. M. R. Verwey, M. Sproviero, R. A. Manderville*, P. Sharma and S. D. Wetmore,* "Chlorine Functionalization of a Phenolic C8-Guanine Adduct Increases Conformational Rigidity, Enhances Misincorporation and Blocks Extension by a Y-Family DNA Polymerase", Chem. Res. Toxicol., 28(6), 1346-1356 (2015). (98) P. Kathuria, P. Sharma and S. D. Wetmore,* "Conformational Preferences of DNA Following Damage by Aristolochic Acids: Structural and Energetic Insights Into the Different Mutagenic Potential of the ALI and ALII-N6-dA Adducts", Biochemistry, 54(15), 2414–2428 (2015). (97) P. Sharma, M. Majdi Yazdi, A. Merriman, R. A. Manderville and S. D. Wetmore,*"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 C8-Phenolic-Guanine Adducts", Chem. Res. Toxicol., 28(4), 782–796 (2015). (96) K. A. Wilson, R. A. Wells, M. N. Abendong, C. B. Anderson, R. W. Kung and S. D. Wetmore,* "Landscape of π–π and Sugar–π Contacts in DNA–protein Interactions", J. Biomol. Struct. Dyn., (DOI 10.1080/07391102.2015.1013157) (2015). (95) H. B. Hussain, K. A. Wilson and S. D. Wetmore,* "Serine and Cysteine π–Interactions in Nature: A Comparison of the Frequency, Structure and Stability of Contacts Involving Oxygen and Sulphur", Aust. J. Chem., 68(3), 385–395 (2015). (Invited Article for Special Issue in Memory of R. Langler) (94) M. Sproviero, A. M. R. Verwey, K. M. Rankin, A. A. Witham, D. V. Soldatov, R. A. Manderville,* M. I. Fekry, S. J. Sturla,* P. Sharma, and S. D. Wetmore,* "Structural and Biochemical Impact of C8-Aryl-Guanine Adducts within the NarI Recognition DNA Sequence: Influence of Aryl Ring Size on Targeted and Semitargeted Mutagenicity", Nucleic Acids Res., 42(21), 13405-13421 (2015). (93) A. A. Witham, P. Sharma, S. D. Wetmore, W. Gabryelski and R. A. Manderville,* "Chlorine Substitution Promotes Phenyl Radical Loss From C8-Phenoxy-2′-Deoxyguanosine Adducts: Implications for Biomarker Identification from Chlorophenol Exposure", J. Mass Spectrom., 50(1), 81–87 (2015). (92) P. Sharma, R. A. Manderville and S. D. Wetmore,* "Structural and Energetic Characterization of the Major DNA Adduct Formed From the Food Mutagen Ochratoxin A in the NarI Hotspot Sequence: Conformational Heterogeneity and Implications to NER Propensity", Nucleic Acids Res., 42(18), 11831-11845 (2014). (91) S. Sowlati-Hashjin and S. D. Wetmore,* "Computational Investigation of Glycosylase and β-lyase Activity Facilitated by Proline: Applications to FPG and Comparisons to hOgg1", J. Phys. Chem. B, 118(50), 14566-14577 (2014). (90) K. A. Wilson and S. D. Wetmore,* "The Complex Conformational Heterogeneity of the Highly Flexibility O6-Benzyl-Guanine DNA Adduct", Chem. Res. Toxicol., 27(7), 1310-1325 (2014). (89) K. A. Wilson, J. L. Kellie and S. D. Wetmore,* "DNA–Protein π–Interactions in Nature: Abundance, Structure, Composition and Strength of Contacts between Aromatic Amino Acids and DNA Nucleobases or Deoxyribose Sugar", Nucleic Acids Res., 42(10), 6726-6741 (2014). (88) M. Sproviero, K. L. Fadock, A. A. Witham, R. A. Manderville,* P. Sharma and S. D. Wetmore,* "Electronic Tuning of Fluorescent 8-Aryl-Guanine Probes for Monitoring DNA Duplex-Quadruplex Exchange", Chem. Sci., 5, 788-796 (2014). (87) J. L. Kellie, K. A. Wilson and S. D. Wetmore,* "Standard Role for a Conserved Aspartate or More Direct Involvement in Deglycosylation? An ONIOM and MD Investigation of Adenine–DNA Glycosylase", Biochemistry, 52(48), 8753–8765 (2013). (86) L. Navarro-Whyte, J. L. Kellie, S. A. P. Lenz and S. D. Wetmore,* "Hydrolysis of the Damaged Deoxythymidine Glycol Nucleoside and Comparison to Canonical DNA", Phys. Chem. Chem. Phys., 15(44), 19343 - 19352 (2013). (85) R. A. Wells, J. L. Kellie, and S. D. Wetmore,* "Surprising Strength of Charged DNA–Protein π–π Interactions: A Preliminary Study of Cytosine", J. Phys. Chem. B, 117(36), 10462–10474 (2013).