| Item Type | Name |
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Academic Article
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Homonuclear versus heteronuclear resonance-assisted hydrogen bonds: tautomerism, aromaticity, and intramolecular hydrogen bonding in heterocyclic systems with different exocyclic proton donor/acceptor.
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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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Implicit electrostatic solvent model with continuous dielectric permittivity function.
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Academic Article
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International workshop on "Modeling interaction in biomolecules IV", held in Hrub? Sk?la, 14-19 September 2009.
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Academic Article
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Structure, bonding, and linear optical properties of a series of silver and gold nanorod clusters: DFT/TDDFT studies.
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Academic Article
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Formation and hydrogen release of hydrazine bisborane: transfer vs. attachment of a borane.
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Academic Article
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The electronic spectra of the sandwich stacked PFBT: a theoretical study.
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Academic Article
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Ethanolysis of N-substituted norbornane epoxyimides: discovery of diverse pathways depending on substituent's character.
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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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Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes.
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Academic Article
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Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene).
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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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International conference: Modeling and Design of Molecular Materials--MDMM 2010 (4-8 July 2010, Wroclaw, Poland).
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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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Advancing risk assessment of engineered nanomaterials: application of computational approaches.
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Academic Article
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CORAL: QSPR model of water solubility based on local and global SMILES attributes.
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Academic Article
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Nucleic acid bases in anionic 2'-deoxyribonucleotides: a DFT/B3LYP study of structures, relative stability, and proton affinities.
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Academic Article
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Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents.
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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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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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Mineral-organic interfacial processes: potential roles in the origins of life.
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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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QSAR as a random event: modeling of nanoparticles uptake in PaCa2 cancer cells.
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Academic Article
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From formamide to purine: a self-catalyzed reaction pathway provides a feasible mechanism for the entire process.
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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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Detection of tautomer proportions of dimedone in solution: a new approach based on theoretical and FT-IR viewpoint.
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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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Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents.
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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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Modeling the intermolecular interactions: molecular structure of N-3-hydroxyphenyl-4-methoxybenzamide.
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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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QSAR model as a random event: A case of rat toxicity.
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Academic Article
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Are the reduction and oxidation properties of nitrocompounds dissolved in water different from those produced when adsorbed on a silica surface? A DFT M05-2X computational study.
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Academic Article
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Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models.
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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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A DFT-based QSAR study on inhibition of human dihydrofolate reductase.
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Academic Article
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Remarkable hexafunctional anion receptor with operational urea-based inner cleft and thiourea-based outer cleft: Novel design with high-efficiency for sulfate binding.
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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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Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES.
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Academic Article
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Ecotoxicological Modeling, Ranking and Prioritization of Pharmaceuticals Using QSTR and i-QSTTR Approaches: Application of 2D and Fragment Based Descriptors.
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Academic Article
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Applicability Domain: A Step Toward Confident Predictions and Decidability for QSAR Modeling.
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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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Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture-based Approach.
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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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An ab initio theoretical study of the stereoisomers of tetrahydrocannabinols.
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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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TDDFT investigation on nucleic acid bases: comparison with experiments and standard approach.
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Academic Article
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Activation barriers and rate constants for hydration of platinum and palladium square-planar complexes: an ab initio study.
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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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Conformational analysis of canonical 2-deoxyribonucleotides. 2. Purine nucleotides.
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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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Electronic properties, hydrogen bonding, stacking, and cation binding of DNA and RNA bases.
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Academic Article
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Covalent chemistry and conformational dynamics of topologically chiral amide-based molecular knots.
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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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Conformational analysis of canonical 2-deoxyribonucleotides. 1. Pyrimidine nucleotides.
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Academic Article
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Hydration process as an activation of trans- and cisplatin complexes in anticancer treatment. DFT and ab initio computational study of thermodynamic and kinetic parameters.
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Academic Article
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Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane.
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Academic Article
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Theoretical studies of symmetric five-membered heterocycle derivatives of carbazole and fluorene: precursors of conducting polymers.
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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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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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H-bonding patterns in the platinated guanine-cytosine base pair and guanine-cytosine-guanine-cytosine base tetrad: an electron density deformation analysis and AIM study.
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Academic Article
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Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye.
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Academic Article
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Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
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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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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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Probing the acetylcholinesterase inhibition of sarin: a comparative interaction study of the inhibitor and acetylcholine with a model enzyme cavity.
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Academic Article
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How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions.
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Academic Article
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Excited state proton transfer in guanine in the gas phase and in water solution: a theoretical study.
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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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Principles of RNA base pairing: structures and energies of the trans Watson-Crick/sugar edge base pairs.
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Academic Article
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Hydrogen-bonding interactions in the binding of loop 1 of fasciculin 2 to Torpedo californica acetylcholinesterase: a density functional theory study.
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Academic Article
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Effect of hydration on the lowest singlet PiPi* excited-state geometry of guanine: a theoretical study.
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Academic Article
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Oxime-induced reactivation of sarin-inhibited AChE: a theoretical mechanisms study.
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Academic Article
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Molecular modelling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants.
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Academic Article
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Tautomeric equilibrium, stability, and hydrogen bonding in 2'-deoxyguanosine monophosphate complexed with Mg2+.
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Academic Article
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Nonplanar DNA base pairs.
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Academic Article
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Theoretical study of hydrated copper(II) interactions with guanine: a computational density functional theory study.
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Academic Article
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Barrier-free proton transfer in the valence anion of 2'-deoxyadenosine-5'-monophosphate. II. A computational study.
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Academic Article
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The effect of nitroaromatics' composition on their toxicity in vivo: novel, efficient non-additive 1D QSAR analysis.
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Academic Article
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International workshop on "Modeling Interaction in Biomolecules III", held in Prague September 8th-13th, 2007.
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Academic Article
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Comprehensive study on the solvation of mono- and divalent metal cations: Li+, Na+, K+, Be2+, Mg2+ and Ca2+.
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Academic Article
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Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase.
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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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Theoretical investigation of electronic structures and properties of C60-gold nanocontacts.
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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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Effect of a pH change on the conformational stability of the modified nucleotide queuosine monophosphate.
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Academic Article
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Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.
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Academic Article
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Hydration-dependent structural deformation of guanine in the electronic singlet excited state.
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Academic Article
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The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study.
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Academic Article
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Gas-phase mechanisms of degradation of hazardous organophosphorus compounds: do they follow a common pattern of alkaline hydrolysis reaction as in phosphotriesterase?
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Concept
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Models, Molecular
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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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How the CORAL software can be used to select compounds for efficient treatment of neurodegenerative diseases?
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