SCC-DFTB-D study of intercalating carcinogens: Benzo(a)pyrene and its metabolites complexed with the G-C base pair
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[1] Manish Kumar Shukla,et al. An ab initio study of excited states of guanine in the gas phase and aqueous media: Electronic transitions and mechanism of spectral oscillations , 2000, J. Comput. Chem..
[3] Pavel Hobza,et al. Performance of empirical potentials (AMBER, CFF95, CVFF, CHARMM, OPLS, POLTEV), semiempirical quantum chemical methods (AM1, MNDO/M, PM3), and ab initio Hartree–Fock method for interaction of DNA bases: Comparison with nonempirical beyond Hartree–Fock results , 1997 .
[4] Modeling intercalated PAH metabolites: Explanation for the bay region methyl effect , 1995 .
[5] M. Leng. DNA bending induced by covalently bound drugs. Gel electrophoresis and chemical probe studies. , 1990, Biophysical chemistry.
[6] D. Patel,et al. Solution conformation of the (+)-cis-anti-[BP]dG adduct in a DNA duplex: intercalation of the covalently attached benzo[a]pyrenyl ring into the helix and displacement of the modified deoxyguanosine. , 1993, Biochemistry.
[7] Harrison. Overlap interactions and bonding in ionic solids. , 1986, Physical review. B, Condensed matter.
[8] H. Mizusawa,et al. Structural Modifications and Their Effects on the Genetic Functions of DNA Generated by Interactions with Benzo(a)Pyrene Metabolites , 1980 .
[9] Efthimios Kaxiras,et al. A Self-Consistent Charge Density-Functional Based Tight-Binding Scheme for Large Biomolecules , 2000 .
[10] U. Singh,et al. A NEW FORCE FIELD FOR MOLECULAR MECHANICAL SIMULATION OF NUCLEIC ACIDS AND PROTEINS , 1984 .
[11] P Hobza,et al. Structure, energetics, and dynamics of the nucleic Acid base pairs: nonempirical ab initio calculations. , 1999, Chemical reviews.
[12] Gabriela L. Borosky. Theoretical Study Related to the Carcinogenic Activity of Polycyclic Aromatic Hydrocarbon Derivatives , 1999 .
[13] J. C. Slater,et al. Simplified LCAO Method for the Periodic Potential Problem , 1954 .
[14] F. J. Luque,et al. DNA sequence-specific reading by echinomycin: role of hydrogen bonding and stacking interactions. , 1994, Journal of medicinal chemistry.
[15] B. Pullman. Recent developments on the mechanism of chemical carcinogenesis by aromatic hydrocarbons , 1979 .
[16] P Hobza,et al. Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies. , 1996, Journal of biomolecular structure & dynamics.
[17] J. M. Roman,et al. DNA adducts from carcinogenic and noncarcinogenic enantiomers of benzo[a]pyrene dihydrodiol epoxide. , 1989, Chemical research in toxicology.
[18] J. Florián,et al. Ab initio study of the structure of guanine-cytosine base pair conformers in gas phase and polar solvents , 1995 .
[19] Peter A. Kollman,et al. Theoretical Investigation of the Hydrogen Bond Strengths in Guanine-Cytosine and Adenine-Thymine Base Pairs , 1994 .
[20] R. Lavery,et al. Theoretical model study of the reactivity of benzo(a)pyrene diol epoxide with the amino groups of the nucleic acid bases , 1979 .
[21] L. Szentpály. The MCS-model of chemical initiation of cancer. , 1987, Progress in clinical and biological research.
[22] J. Šponer,et al. Nature of Nucleic Acid−Base Stacking: Nonempirical ab Initio and Empirical Potential Characterization of 10 Stacked Base Dimers. Comparison of Stacked and H-Bonded Base Pairs , 1996 .
[23] Pavel Hobza,et al. Structure and Properties of Benzene-Containing Molecular Clusters - Nonempirical Ab-Initio Calculations and Experiments , 1994 .
[24] Pavel Hobza,et al. Intercalators. 1. Nature of Stacking Interactions between Intercalators (Ethidium, Daunomycin, Ellipticine, and 4‘,6-Diaminide-2-phenylindole) and DNA Base Pairs. Ab Initio Quantum Chemical, Density Functional Theory, and Empirical Potential Study , 2002 .
[25] P. Politzer,et al. The effect of an epoxide–nucleophile reaction upon hydrogen bonding involving the nucleophile , 1984 .
[26] D. Jerina,et al. THE BAY-REGION THEORY: A QUANTUM MECHANICAL APPROACH TO AROMATIC HYDROCARBON-INDUCED CARCINOGENICITY , 1977 .
[27] R. Harvey. Activated metabolites of carcinogenic hydrocarbons , 1981 .
[28] I. Weinstein,et al. The Chemistry of Polycyclic Aromatic Hydrocarbon-DNA Adducts , 1980 .
[29] N. Dattagupta,et al. Carcinogen-induced alteration of DNA structure. , 1981, The Journal of biological chemistry.
[30] P. B. Hulbert. Carbonium ion as ultimate carcinogen of polycyclic aromatic hydrocarbons , 1975, Nature.
[31] J. Šponer,et al. H-Bonded and Stacked DNA Base Pairs: Cytosine Dimer. An Ab Initio Second-Order Moeller-Plesset Study , 1995 .
[32] A. R. Srinivasan,et al. Base sequence effects in bending induced by bulky carcinogen-DNA adducts: experimental and computational analysis. , 2001, Biochemistry.
[33] C. Harris,et al. Benzo(a)pyrene diol epoxides as intermediates in nucleic acid binding in vitro and in vivo. , 1976, Science.
[34] E. R. Taylor,et al. Interactions of molecules with nucleic acids. X. Covalent intercalative binding of the carcinogenic BPDE I(+) to kinked DNA. , 1983, Journal of biomolecular structure & dynamics.
[35] F. Gago,et al. Stacking interactions and intercalative DNA binding. , 1998, Methods.
[36] D. Patel,et al. Solution conformation of the (-)-trans-anti-[BP]dG adduct opposite a deletion site in a DNA duplex: intercalation of the covalently attached benzo[a]pyrene into the helix with base displacement of the modified deoxyguanosine into the minor groove. , 1994, Biochemistry.
[37] Thomas Frauenheim,et al. Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment , 2001 .
[38] Thomas Frauenheim,et al. Hybrid SCC-DFTB/molecular mechanical studies of H-bonded systems and ofN-acetyl-(L-Ala)nN?-methylamide helices in water solution , 2000 .
[39] K. Straub,et al. Double-stranded DNA stereoselectively binds benzo(a)pyrene diol epoxides , 1979, Nature.
[40] J. Miller,et al. Covalent intercalative binding to DNA in relation to the mutagenicity of hydrocarbon epoxides and N-acetoxy-2-acetylaminofluorene. , 1978, Cancer research.
[41] A. Conney,et al. Induction of microsomal enzymes by foreign chemicals and carcinogenesis by polycyclic aromatic hydrocarbons: G. H. A. Clowes Memorial Lecture. , 1982, Cancer research.
[42] W. Harrison,et al. Elementary prediction of linear combination of atomic orbitals matrix elements , 1979 .
[43] D. Jerina,et al. Letter: Synthesis of (+/-)-7 beta,8alpha-dihydroxy-9 beta,10beta-epoxy-7,8,-9,10-tetrahydrobenzo(a)pyrene, a potential metabolite of the carcinogen benzo(a)pyrene with stereochemistry related to the antileukemic triptolides. , 1975, Journal of the American Chemical Society.
[44] Anilesh Kumar,et al. Electrostatic potential mapping of polycyclic aromatic hydrocarbon diol epoxides using a dipole , 1990 .
[45] M. Osborne,et al. Mutation in mammalian cells by stereoisomers of anti-benzo[a] pyrene-diolepoxide in relation to the extent and nature of the DNA reaction products. , 1982, Carcinogenesis.
[46] D. Bondarev,et al. Nature of Intercalator Amiloride−Nucelobase Stacking. An Empirical Potential and ab Initio Electron Correlation Study , 2000 .
[47] Shri Jain,et al. Visualization of drug-nucleic acid interactions at atomic resolution. III. Unifying structural concepts in understanding drug-DNA interactions and their broader implications in understanding protein-DNA interactions. , 1977, Journal of molecular biology.
[48] Sándor Suhai,et al. Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties , 1998 .
[49] D. Jerina,et al. Arene oxides and the NIH shift: The metabolism, toxicity and carcinogenicity of aromatic compounds , 1972, Experientia.
[50] M. Ng,et al. Molecular basis of cancer. , 1997, Hong Kong medical journal = Xianggang yi xue za zhi.
[51] S. Amin,et al. Bending and circularization of site-specific and stereoisomeric carcinogen-DNA adducts. , 1998, Biochemistry.
[52] R. Harvey,et al. Fluorescence and photoelectron studies of the intercalative binding of benz(a)anthracene metabolite models to DNA. , 1983, Biochemical and biophysical research communications.
[53] B. Pullman,et al. Electronic structure and carcinogenic activity of aromatic molecules; new developments. , 1955, Advances in cancer research.