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(70) L. R. Rutledge and S. D. Wetmore “A Computational Proposal for the Experimentally Observed Discriminatory Behavior of Hypoxanthine, A Weak Universal Nucleobase” Phys. Chem. Chem. Phys., accepted for publication (DOI:10.1039/C2CP23600A).

(69) E. Naziga, F. Schweizer and S. D. Wetmore “Conformational Study of the Hydroxyprolie-O-Glycosidic Linkage: Sugar-Peptide Orientation and Prolyl Amide Isomerization in (alpha/beta)-Galactosylated 4R(S)-Hydroxyproline” J. Phys. Chem. B, accepted December 2011 (jp-2011-07479q.R1).

(68) C. D. M. Churchill, L. A. Eriksson and S. D. Wetmore “Formation and Structure of a Guanine-uracil DNA Intrastrand Cross-link” Chem. Res. Toxicol., 24(12), 2189-2199 (2011).

(67) A. L. Millen, B. L. Kamenz, F. M. V. Leavens, R. A. Manderville and S. D. Wetmore “Conformational Flexibility of C8-Phenoxyl-guanine Adducts in Deoxydinucleoside Monophosphates” J. Phys. Chem. B, 115(44), 12993-13002 (2011).

(66) A. Omumi, A. L. Millen, S. D. Wetmore and R. A. Manderville “Fluorescent Properties and Conformational Preferences of Carcinogenic C-Linked Phenolic-DNA Adducts” Chem. Res. Toxicol., 24(10), 1694-1709 (2011).

(65) L. R. Rutledge, L. Navarro-Whyte, T. Peterson and S. D. Wetmore “Effects of Extending the Computational Model on DNA-Protein T-shaped Interactions: The Case of Adenine-Histidine Dimers” J. Phys. Chem. A, 115(45), 12646-12658 (2011). (Invited Article for Special Issue in Honor of R. F. W. Bader).

(64) L. R. Rutledge and S. D. Wetmore “Modeling the Chemical Step Utilized by Human Alkyladenine DNA Glycosylase: A Concerted Mechanism Aids in Selectively Excising Damaged Purines” J. Am. Chem. Soc., 133(40), 16258-16269 (2011).

(63) F. M. V. Leavens, C. D. M. Churchill, S. Wang and S. D. Wetmore “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(37), 10990-11003 (2011).

(62) C. D. M. Churchill and S. D. Wetmore “Developing a computational model that accurately reproduces the structural features of a dinucleoside monophosphate unit within B-DNA” Phys. Chem. Chem. Phys., 13(36), 16373-16383 (2011).

(61) J. L. Przybylski and S. D. Wetmore “A QM/QM Investigation of the hUNG2 Reaction Surface: The Untold Tale of a Catalytic Residue” Biochemistry, 50, 4218-4227 (2011).

(60) K. M. Schlitt, A. L. Millen, S. D. Wetmore and R. A. Manderville “An Indole-Linked C8-Deoxyguanosine Nucleoside as a Fluorescent Reporter of Watson-Crick Versus Hoogsteen Base Pairing” Org. Biomol. Chem., 9(5), 1565-1571 (2011).

(59) C. D. M. Churchill, L. R. Rutledge and S. D. Wetmore “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, 14515-14526 (2010).

(58) A. L. Millen, C. D. M. Churchill, R. A. Manderville and S. D. Wetmore “Effect of Watson-Crick and Hoogsteen Base Pairing on the Conformational Stability of C8-Phenoxyl-2'-deoxyguanosine Adducts” J. Phys. Chem. B, 114(40) 12995-13004 (2010).

(57) R. B. Teklebrhan, K. Zhang, G. Schreckenbach, F. Schweizer and S. D. Wetmore “Intramolecular Hydrogen Bond-Controlled Prolyl Amide Isomerization in Glucosyl 3(S)-Hydroxy-5-hydroxymethylproline Hybrids: A Computational Study” J. Phys. Chem. B, 114(35), 11594-11602 (2010).

(56) L. R. Rutledge and S. D. Wetmore “The Assessment of Density Functionals for DNA-Protein Stacked and T-shaped Complexes” Can. J. Chem., 88, 815-830 (2010) (Invited Article for Special Issue in Honor of R. Boyd and Featured on Cover of Special Issue).

(55) A. L. Millen, R. A. Manderville and S. D. Wetmore “Conformational Flexibility of C8-Phenoxyl-2'-deoxyguanosine Nucleotide Adducts” J. Phys. Chem. B, 114(12), 4373-4382 (2010).

(54) L. R. Rutledge, C. D. M. Churchill and S. D. Wetmore “A Preliminary Investigation of the Additivity of pi-pi or pi(+)-pi Stacking and T-shaped Interactions Between Natural or Damaged Nucleobases and Histidine ”J. Phys. Chem. B, 114(9), 3355-3367 (2010).

(53) E. J. Shim, J. L. Przybylski and S. D. Wetmore “Effects of Nucleophile, Oxidative Damage and Nucleobase Orientation on the Glycosidic Bond Cleavage in Deoxyguanosine” J. Phys. Chem. B, 114(6), 2319-2326 (2010).

(52) J. L. Przybylski and S. D. Wetmore “Modeling the Dissociative Hydrolysis of the Natural DNA Nucleosides” J. Phys. Chem. B, 114(2), 1104-1113 (2010).

(51) C. D. M. Churchill, and S. D. Wetmore“Noncovalent Interactions Involving Histidine: The Effect of Charge on pi-pi Stacking and T-shaped Interactions with the DNA Nucleobases” J. Phys. Chem. B, 113(49), 16046-16058 (2009).

(50) C. D. M. Churchill, L. Navarro-Whyte, L. R. Rutledge and S. D. Wetmore “Effects of the Biological Backbone on DNA-Protein Stacking Interactions” Phys. Chem. Chem. Phys., 11, 10657-10670 (2009).

(49) K. M. Schlitt, K. M. Sun, R. J. Paugh, A. L. Millen, L. Navarro-Whyte, S. D. Wetmore “Concerning the Hydrolytic Stability of 8-Aryl-2'-Deoxyguanosine Nucleoside Adducts: Implications for Abasic Site Formation at Physiological pH ”J. Org. Chem. (Featured Article), 74, 5793-5802 (2009).

(48) J. L. Przybylski and S. D. Wetmore“Designing an Appropriate Computational Model for DNA Nucleoside Hydrolysis: A Case Study of 2'-deoxyuridine ” J. Phys. Chem. B, 113, 6533-6542 (2009).

(47) K. Zhang, R. Teklebrhan, G. Schreckenbach, S. D. Wetmore, F. Schweizer “Intramolecular Hydrogen Bond-Controlled Prolyl Amide Isomerization in Glucosyl 3'(S)-Hydroxy-5'-hydroxymethylproline Hybrids: Influence of a C-5'-Hydroxymethyl Substituent on the Thermodynamics and Kinetics of Prolyl amid Cis/Trans Isomerization” J. Org. Chem., 74, 3735-3743 (2009).

(46) L. R. Rutledge, H. F. Durst and S. D. Wetmore “Evidence for Stabilization of DNA/RNA-Protein Complexes Arising from Nucleobase-Amino Acid Stacking and T-shaped Interactions” J. Chem. Theory Comput., 5, 1400-1410 (2009) (Featured on Cover of May Issue).

(45) A. L. Millen, and S. D. Wetmore “Glycosidic Bond Cleavage in Deoxynucleotides: A Density Functional Study” Can. J. Chem., 87, 850-863 (2009).

(44) L. A. Lait, L. R. Rutledge, A. L. Millen, and S. D. Wetmore “yDNA versus xDNA Pyrimidine Nucleobases: Computational Evidence for Dependence of the Duplex Stability on Spacer Location” J. Phys. Chem. B, 112, 12526-12536 (2008).

(43) L. R Rutledge and S. D Wetmore “Remarkably Strong T-shaped Interactions between Aromatic Amino Acids and Adenine: Their Increase Upon Nucleobase Alkylation and a Comparison to Stacking” J. Chem. Theory Comput., 4, 1768-1780 (2008).

(42) A. L. Millen, C. K. McLaughlin, K. M. Sun, R. A. Manderville and S. D. Wetmore, "Computational and Experimental Evidence for the Structural Preference of Phenolic C-8 Purine Adducts", J. Phys. Chem. A, 112, 3742-3753 (2008).

(41) L. R. Rutledge, H. F. Durst, and S. D. Wetmore, "Computational comparison of the stacking interactions between the aromatic amino acids and the natural or (cationic) methylated nucleobases", Phys. Chem. Chem. Phys., 10, 2801-2812 (2008).

(40) L. R. Rutledge, L. S. Campbell-Verduyn, and S. D. Wetmore, "Characterization of the stacking interactions between DNA or RNA nucleobases and the aromatic amino acids", Chem. Phys. Lett., 444, 167-175 (2007).

(39) T. L. McConnell and S. D. Wetmore, "How Do Size-Expanded DNA Nucleobases Enhance Duplex Stability?: Computational Analysis of the Hydrogen-Bonding and Stacking Ability of xDNA Bases", J. Phys. Chem. A, 111, 2999-3009 (2007).

(38) K. C. Hunter and S. D. Wetmore, "Environmental Effects on the Enhancement in Natural and Damaged DNA Nucleobase Acidity Due to Discrete Hydrogen-Bonding Interactions", J. Phys. Chem. A, 111, 1933-1942 (2007).

(37) A. L. Millen, L. A. Archibald, K. C. Hunter and S. D. Wetmore, "Kinetic and Thermodynamic Study of the Glycosidic Bond Cleavage of Deoxyuridine", J. Phys. Chem. B, 111, 3800-3812 (2007).

(36) K. C. Hunter, A. L. Millen and S. D. Wetmore, "Effects of Hydrogen-Bonding and Stacking Interactions with Amino Acids on the Acidity of Uracil", J. Phys. Chem. B, 111, 1858-1871 (2007).

(35) L. R. Rutledge, C. A. Wheaton and S. D. Wetmore, "Hydrogen-Bonding and Stacking Interactions of Hypoxanthine", Phys. Chem. Chem. Phys., 9, 497-509 (2007).
Publications From Mount Allison University (2001-2006)

(34) L. R. Rutledge, L. S. Campbell-Verduyn, K. C. Hunter and S. D. Wetmore, "Characterization of Stacking Interactions Utilized by a DNA Repair Enzyme", J. Phys. Chem. B 110(39), 19652-19663 (2006).

(33) C. A. Wheaton, S. D. Dobrowolski, A. L. Millen and Stacey D. Wetmore, "Nitrosubstituted Aromatic Molecules as Universal Nucleobases: Computational Analysis of Stacking Interactions", Chem. Phys. Lett. 428(1-3), 157-166 (2006).

(32) K. C. Hunter and S. D. Wetmore, "Hydrogen-Bonding Between Cytosine and Water: Computational Evidence for a Ring-Opened Complex", Chem. Phys. Lett., 422(4-6), 500-506 (2006).

(31) K. C. Hunter, L. R. Rutledge and S. D. Wetmore, "The Hydrogen-Bonding Properties of Cytosine: A Computational Study of Cytosine Complexed with Hydrogen Fluoride, Water and Ammonia", J. Phys. Chem. A, 109(42), 9554-9562 (2005).

(30) T. L. McConnell, C. A. Wheaton, K. C. Hunter, and S. D. Wetmore, "Effects of Hydrogen Bonding on the Acidity of Adenine, Guanine and Their 8-oxo Derivatives", J. Phys. Chem. A, 109(28), 6351-6362 (2005).

(29) S. M. LaPointe and S. D. Wetmore, "Characterization of the Binding Interactions Between a Unique Class of Modified Purines and Natural Nucleobases", Chem Phys. Lett. 408(4-6), 322-328 (2005).

(28) A. Bardon and S. D. Wetmore, "How Flexible are Fleximer Nucleobases?: A Computational Study", J. Phys. Chem. A, 109(1), 262-272 (2005).

(27) S. M. LaPointe, C. A. Wheaton and S. D. Wetmore, "The Degenerate Properties of Modified Purine and Pyrimidine DNA Bases: A Density Functional Study", Chem. Phys. Lett., 400(4-6), 487-493 (2004).
(26) S. R. Whittleton, K. C. Hunter and S. D. Wetmore, "The Effects of Hydrogen Bonding on the Acidity of Uracil Derivatives", J. Phys. Chem. A., 198(38), 7709-7718 (2004).

(25) K. D. Parr and S. D. Wetmore, "The Properties of DNA C4'-Centered Sugar Radicals: The Importance of the Computational Model", Chem. Phys. Lett., 389(1-3), 75-82 (2004).
(24) M. Di Laudo, S. R. Whittleton and S. D. Wetmore, "The Effects of Hydrogen Bonding on the Acidity of Uracil", J. Phys. Chem. A., 107(39), 10406-10413 (2003).

(23) S. M. LaPointe and S. D. Wetmore, "Striving to Understand the Properties of Universal Nucleobases: A Computational Study of Azole Carboxamides", J. Phys. Chem. A, 107(39), 7900-7910 (2003).

Full Publication Listing
 
(22) S. D. Wetmore, D. M. Smith, J. T. Bennett and L. Radom, "Understanding the Mechanism of Action of B12-Dependent Ethanolamine Deaminase: Synergistic Interactions at Play", J. Am. Chem. Soc. 124(47), 14054-14065 (2002).
 
(21) S. D. Wetmore, R. Schofield, D. M. Smith and L. Radom, "A Theoretical Investigation of the Effects of Electronegative Substitution on the Strength of C–H•••N Hydrogen Bonds", J. Phys. Chem. A, 105(38), 8718-8726 (2001).
 
(20) S. D. Wetmore, D. M. Smith and L. Radom, "The Enzyme Catalysis of 1,2-Amino Shifts: The Cooperative Action of B6, B12 and Aminomutases", J. Am. Chem. Soc., 123(36), 8678-8689 (2001).
 
(19) D. M. Smith, S. D. Wetmore and L. Radom, "Theoretical Studies of Coenzyme B12-Dependent Carbon-Skeleton Rearrangements", In Theoretical Biochemistry - Processes and Properties of Biological Systems. Theoretical and Computational Chemistry, Vol. 9, L. A. Eriksson, Ed., Elsevier, Amsterdam, 2001, pp. 183-214.
 
(18) S. D. Wetmore, D. M. Smith, B. T. Golding and L. Radom, "Interconversion of (S)-Glutamate and (2S,3S)-3-Methylaspartate: A Distinctive B12-Dependent Carbon-Skeleton Rearrangement", J. Am. Chem. Soc., 123(33), 7963-7972 (2001).
 
(17) S. D. Wetmore, R. J. Boyd and L. A. Eriksson, "A Theoretical Study of 5-Halouracils: Electron Affinities, Ionization Potentials and Dissociation of the Related Anions", Chem. Phys. Lett., 343(1-2), 151-158 (2001).
 
(16) S. D. Wetmore, D. M. Smith and L. Radom, “Catalysis by Mutants of Methylmalonyl-CoA Mutase: A Theoretical Rationalization for a Change in the Rate-Determining Step”, ChemBioChem., 2(12), 919-922 (2001).
 
(15) M. Hartmann, S. D. Wetmore, L. Radom, "C-H...X Hydrogen Bonds of Acetylene, Ethylene and Ethane with First- and Second-Row Hydrides", J. Phys. Chem. A, 105(18), 4470-4479 (2001).
(14) S. D. Wetmore, D. M. Smith and L. Radom, "How B6 Helps B12: The Roles of B6, B12 and the Enzymes in Aminomutase-Catalyzed Reactions", J. Am. Chem. Soc., 122(41), 10208-10209 (2000).
 
(13) S. D. Wetmore, R. J. Boyd and L. A. Eriksson, "The IPs and EAs of the DNA Bases", Chem. Phys. Lett., 322(1-2), 129-135 (2000).
 
(12) J. F. Read , S. A. Bewick, L. G. Dunfield and S. D. Wetmore. “The Kinetic Effects of Decreasing Catalytic Activity on a Simple Rate Expression”, Int. J. Chem. Kinet., 32(1), 7-16 (2000)
 
(11) S. D. Wetmore, R. J. Boyd, L. A. Eriksson and A. Laaksonen, “A Combined Quantum Mechanics and Molecular Dynamics Study of Small Jahn-Teller Distorted Hydrocarbons: Another Difficult Test for Density-Functional Theory”, J. Chem. Phys., 110(24), 12059-12069 (1999).
 
(10) F. Ban, S. D. Wetmore and R. J. Boyd, “A Density-Functional Theory Investigation of the Radiation Products of l- -alanine”, J. Phys. Chem. B, 103(21), 4303-4308 (1999).
(9) S. D. Wetmore, R. J. Boyd, F. Himo and L. A. Eriksson, "A Reply to 'Comment on the Effects of Ionizing Radiation on Crystalline Cytosine Monohydrate.", J. Phys. Chem. B, 103(15), 3051-3052 (1999).
 
(8) S. D. Wetmore, L. A. Eriksson and R. J. Boyd, “A Theoretical Investigation of Adenine Radicals Generated in Irradiated DNA Components”, J. Phys. Chem. B, 102(51), 10602-10614 (1998).
 
(7) S. D. Wetmore, R. J. Boyd and L. A. Eriksson, “Comparison of Experimental and Calculated Hyperfine Coupling Constants. Which Radicals are Formed in Irradiated Guanine?”, J. Phys. Chem. B, 102(46), 9332-9343 (1998).
 
(6) S. D. Wetmore, L. A. Eriksson, R. J. Boyd, “The Calculation of Accurate 17O Hyperfine Coupling Constants in the Hydroxyl Radical. A Difficult Problem for Current Quantum Chemical Methods.”, J. Chem. Phys.,109(21), 9451-9462 (1998).
 
(5) S. D. Wetmore, R. J. Boyd and L. A. Eriksson, “A Comprehensive Study of Sugar Radicals in Irradiated DNA”, J. Phys. Chem. B, 102(39), 7674-7686 (1998).
(4) S. D. Wetmore, F. Himo, R. J. Boyd and L. A. Eriksson, “Effects of Ionizing Radiation on Crystalline Cytosine Monohydrate; The Importance of OH Radicals”, J. Phys. Chem. B, 102(38), 7484-7491 (1998).   
 
(3) S. D. Wetmore, R. J. Boyd and L. A. Eriksson, “Radiation Products of Thymine, 1-Methylthymine and Uracil Investigated by Density Functional Theory”, J. Phys. Chem. B, 102(27), 5369-5377 (1998).
 
(2) S. D. Wetmore, R. J. Boyd and L. A. Eriksson, “A DFT Investigation of the Hyperfine Coupling Constants in Peroxyl Radicals”, J. Chem. Phys., 106(18), 7738-7748 (1997).
 
(1) D. J. Jobe, V. C. Reinsborough and S. D. Wetmore, “Sodium Dodecyl-Sulfate Micellar Aggregation Numbers in the Presence of Cyclodextrins”, Langmuir, 11(7), 2476-2479 (1995).
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January 18, 2012