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Academic Article
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Dependence of deformability of geometries and characteristics of intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides on DNA conformations.
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Academic Article
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SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations.
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Academic Article
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Stability of the valence anion of cytosine is governed by nucleobases sequence in the double stranded DNA pi-stack: A computational study.
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Academic Article
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Comprehensive analysis of DNA strand breaks at the guanosine site induced by low-energy electron attachment.
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Academic Article
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Theoretical studies on the intermolecular interactions of potentially primordial base-pair analogues.
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Academic Article
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Electron attachment-induced DNA single-strand breaks at the pyrimidine sites.
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Academic Article
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Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP.
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Academic Article
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Structural variability and the nature of intermolecular interactions in Watson-Crick B-DNA base pairs.
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Academic Article
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Exploring a reaction mechanism for acetato ligand replacement in paddlewheel tetrakisacetatodirhodium (II,II) complex by ammonia: computational density functional theory study.
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Academic Article
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Novel view on the mechanism of water-assisted proton transfer in the DNA bases: bulk water hydration.
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Academic Article
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Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor.
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Academic Article
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Could hydrolysis of arsenic substituted DNA be prevented? Protection arises from stacking interactions.
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Academic Article
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Aromatic Base Stacking in DNA: From ab initio Calculations to Molecular Dynamics Simulations.
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Academic Article
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Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling.
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Academic Article
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Interactions of electrons with bare and hydrated biomolecules: from nucleic acid bases to DNA segments.
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Academic Article
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The interactions of square platinum(II) complexes with guanine and adenine: a quantum-chemical ab initio study of metalated tautomeric forms.
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Academic Article
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Electron-induced degradation of 8-bromo-2'-deoxyadenosine 3',5'-diphosphate, a DNA radiosensitizing nucleotide.
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Academic Article
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Theoretical studies on interactions between low energy electrons and protein-DNA fragments: valence anions of AT-amino acids side chain complexes.
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Academic Article
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Low energy electron attachment to the adenosine site of DNA.
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Academic Article
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Electron attachment to the cytosine-centered DNA single strands: does base stacking matter?
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Academic Article
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Structural and electronic property responses to the arsenic/phosphorus exchange in GC-related DNA of the B-form.
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Academic Article
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CORAL: binary classifications (active/inactive) for Liver-Related Adverse Effects of Drugs.
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Academic Article
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CORAL: classification model for predictions of anti-sarcoma activity.
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Academic Article
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Methyl-triclosan binding to human serum albumin: multi-spectroscopic study and visualized molecular simulation.
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Academic Article
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B-DNA characteristics are preserved in double stranded d(A)3?d(T)3 and d(G)3?d(C)3 mini-helixes: conclusions from DFT/M06-2X study.
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Academic Article
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Immunotoxicity of nanoparticles: a computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors.
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Academic Article
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Electron induced single strand break and cyclization: a DFT study on the radiosensitization mechanism of the nucleotide of 8-bromoguanine.
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Academic Article
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Photoinduced electron detachment and proton transfer: the proposal for alternative path of formation of triplet states of guanine (G) and cytosine (C) pair.
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Academic Article
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Genotoxicity of metal oxide nanomaterials: review of recent data and discussion of possible mechanisms.
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Academic Article
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From formamide to adenine: a self-catalytic mechanism for an abiotic approach.
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Academic Article
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Reduction of aflatoxin B1 to aflatoxicol: a comprehensive DFT study provides clues to its toxicity.
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Academic Article
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Structural waters in the minor and major grooves of DNA--a major factor governing structural adjustments of the A-T mini-helix.
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Academic Article
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Electron interaction with a DNA duplex: dCpdC:dGpdG.
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Academic Article
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Structure and Binding Energy of Double-Stranded A-DNA Mini-helices: Quantum-Chemical Study.
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Academic Article
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Inhibitors or toxins? Large library target-specific screening of fullerene-based nanoparticles for drug design purpose.
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Academic Article
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d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics.
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Academic Article
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Theoretical investigation of the molecular structure of the pi kappa DNA base pair.
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Academic Article
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QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors.
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Academic Article
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Genotoxicity induced by metal oxide nanoparticles: a weight of evidence study and effect of particle surface and electronic properties.
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Academic Article
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Toward comprehension of multiple human cells uptake of engineered nano metal oxides: quantitative inter cell line uptake specificity (QICLUS) modeling.
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Academic Article
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Multiple e-Pharmacophore modeling to identify a single molecule that could target both streptomycin and paromomycin binding sites for 30S ribosomal subunit inhibition.
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Academic Article
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Hydrogen bonding and stacking of DNA bases: a review of quantum-chemical ab initio studies.
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Academic Article
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Base stacking and hydrogen bonding in protonated cytosine dimer: the role of molecular ion-dipole and induction interactions.
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Academic Article
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Evaluating genotoxicity of metal oxide nanoparticles: Application of advanced supervised and unsupervised machine learning techniques.
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Academic Article
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Hydrogen-bonded trimers of DNA bases and their interaction with metal cations: ab initio quantum-chemical and empirical potential study.
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Academic Article
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Is intraspecies QSTR model answer to toxicity data gap filling: Ecotoxicity modeling of chemicals to avian species.
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Academic Article
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Stabilization of the purine.purine.pyrimidine DNA base triplets by divalent metal cations.
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Academic Article
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Tautomeric equilibria in 8-oxopurines: implications for mutagenicity.
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Academic Article
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Metal ions in non-complementary DNA base pairs: an ab initio study of Cu(I), Ag(I), and Au(I) complexes with the cytosine-adenine base pair.
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Academic Article
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Protonation of platinated adenine nucleobases. Gas phase vs condensed phase picture.
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Academic Article
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Theoretical ab initio study of the effects of methylation on structure and stability of G:C Watson-Crick base pair.
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Academic Article
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Molecular structure and properties of protonated and methylated derivatives of cytosine.
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Academic Article
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How strong can the bend be on a DNA helix from cisplatin? DFT and MP2 quantum chemical calculations of cisplatin-bridged DNA purine bases.
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Academic Article
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TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach.
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Academic Article
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Double-proton transfer in adenine-thymine and guanine-cytosine base pairs. A post-Hartree-Fock ab initio study.
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Academic Article
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Cation-pi and amino-acceptor interactions between hydrated metal cations and DNA bases. A quantum-chemical view.
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Academic Article
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Computational studies on nucleic acid building blocks.
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Academic Article
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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases.
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Academic Article
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UVA light-induced DNA cleavage by isomeric methylbenz[a]anthracenes.
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Academic Article
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Unique tertiary and neighbor interactions determine conservation patterns of Cis Watson-Crick A/G base-pairs.
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Academic Article
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Theoretical Ab initio study of the effects of methylation on the nature of hydrogen bonding in A:T base pair.
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Academic Article
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Physical nature of interactions within the active site of cytosine-5-methyltransferase.
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Academic Article
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Cooperativity in hydrogen-bonded interactions: ab initio and "atoms in molecules" analyses.
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Academic Article
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A model study of interactions between TcAChE peripheral site segment Tyr70Val71 and loop 1 of Fasciculin 2.
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Academic Article
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Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions.
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Academic Article
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Findings on the electron-attachment-induced abasic site in a DNA double helix.
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Academic Article
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Determination of redox potentials for the Watson-Crick base pairs, DNA nucleosides, and relevant nucleoside analogues.
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Academic Article
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Origins of the activity of PAL and LAP enzyme inhibitors: toward ab initio binding affinity prediction.
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Academic Article
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DNA strand breaks induced by near-zero-electronvolt electron attachment to pyrimidine nucleotides.
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Academic Article
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Phosphonylation mechanisms of sarin and acetylcholinesterase: a model DFT study.
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Academic Article
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Molecular basis of the recognition process: hydrogen-bonding patterns in the guanine primary recognition site of ribonuclease T1.
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Academic Article
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Electron attachment-induced DNA single strand breaks: C3'-O3' sigma-bond breaking of pyrimidine nucleotides predominates.
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Academic Article
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Electronic spectra, excited state structures and interactions of nucleic acid bases and base assemblies: a review.
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Academic Article
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Nonplanar DNA base pairs.
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Academic Article
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Thermodynamics and kinetics of intramolecular water assisted proton transfer in Na+ -1-methylcytosine water complexes.
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Academic Article
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Valence anion of thymine in the DNA pi-stack.
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Academic Article
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Valence anions of 9-methylguanine-1-methylcytosine complexes. Computational and photoelectron spectroscopy studies.
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Academic Article
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Base-base and deoxyribose-base stacking interactions in B-DNA and Z-DNA: a quantum-chemical study.
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Academic Article
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Intriguing relations of interaction energy components in stacked nucleic acids.
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Academic Article
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Structures and energetics of the cation-pi interactions of Li+, Na+, and K+ with cup-shaped molecules: effect of ring addition to benzene and cavity selectivity.
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Concept
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Adenine
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Concept
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Adenine Nucleotides
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Concept
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Binding Sites
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Concept
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DNA
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Concept
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DNA Damage
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Concept
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DNA, Bacterial
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Concept
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DNA, Single-Stranded
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Concept
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Sensitivity and Specificity
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Concept
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Species Specificity
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Concept
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Substrate Specificity
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Concept
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DNA Methylation
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Concept
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DNA Breaks, Single-Stranded
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Academic Article
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Practical Aspects of Computational Chemistry: An Overview of the Last Two Decades and Current Trends
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Academic Article
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Effect of Microenvironment on the Geometrical Structure of d(A)5 d(T)5 and d(G)5 d(C)5 DNA Mini-Helixes and the Dickerson Dodecamer: A Density Functional Theory Study.
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Academic Article
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Single site Fe on the (110) surface of ?-Al2O3: insights from a DFT study including the periodic boundary approach.
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