| Item Type | Name |
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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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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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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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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 formamide decomposition pathways.
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Academic Article
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Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles.
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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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Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study.
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Academic Article
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Aromaticity in heterocyclic analogues of benzene: comprehensive analysis of structural aspects, electron delocalization and magnetic characteristics.
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Academic Article
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Computational study on C-H...p interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene.
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Academic Article
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SMILES-based QSAR approaches for carcinogenicity and anticancer activity: comparison of correlation weights for identical SMILES attributes.
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Academic Article
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Interaction of 2'-deoxyadenosine with cis-2-butene-1,4-dial: computational approach to analysis of multistep chemical reactions.
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Academic Article
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In silico structure-function analysis of E. cloacae nitroreductase.
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Academic Article
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Comprehension of drug toxicity: software and databases.
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Academic Article
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Hydrazinolysis of 3-R-[1,2,4]triazino[2,3-c]quinazolin-2-ones. Synthetic and theoretical aspects.
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Academic Article
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In silico kinetics and mechanism of interaction of cis-2-butene-1,4-dial with 2'-deoxycytidine.
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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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Unique bonding nature of carbon-substituted Be2 dimer inside the carbon (sp(2)) network.
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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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Alkaline hydrolysis of hexahydro-1,3,5-trinitro-1,3,5-triazine: M06-2X investigation.
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Academic Article
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In Silico Alkaline Hydrolysis of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: Density Functional Theory Investigation.
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Academic Article
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In silico kinetics of alkaline hydrolysis of 1,3,5-trinitro-1,3,5-triazinane (RDX): M06-2X investigation.
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Academic Article
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CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2).
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Academic Article
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A quantum chemical based toxicity study of estimated reduction potential and hydrophobicity in series of nitroaromatic compounds.
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Academic Article
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Endocrine-disrupting activity of per- and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling.
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Academic Article
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CompNanoTox2015: novel perspectives from a European conference on computational nanotoxicology on predictive nanotoxicology.
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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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Recent Advances of Computational Modeling for Predicting Drug Metabolism: A Perspective.
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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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Impact of Pharmaceuticals on the Environment: Risk Assessment Using QSAR Modeling Approach.
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Academic Article
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Recent Advances of In-Silico Modeling of Potent Antagonists for the Adenosine Receptors.
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Academic Article
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In?vitro and in silico modeling of perfluoroalkyl substances mixture toxicity in an amphibian fibroblast cell line.
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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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Open access in silico tools to predict the ADMET profiling of drug candidates.
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Academic Article
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NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment.
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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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Tautomeric equilibria in 8-oxopurines: implications for mutagenicity.
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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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Charges of phosphate groups. A role in stabilization of 2'-deoxyribonucleotides. A DFT investigation.
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Academic Article
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Theoretical study of interaction of urate with li(+), na(+), k(+), be(2+), mg(2+), and ca(2+) metal cations.
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Academic Article
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Influence of microhydration on the ionization energy thresholds of thymine: comparisons of theoretical calculations with experimental values.
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Academic Article
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Comprehensive study of the effects of methylation on tautomeric equilibria of nucleic acid bases.
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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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Intramolecular hydrogen bonds in canonical 2'-deoxyribonucleotides: an atoms in molecules study.
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Academic Article
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Rare tautomer hypothesis supported by theoretical studies: ab initio investigations of prototropic tautomerism in the N-methyl-p base.
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Academic Article
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Non-Watson-Crick base pairing in RNA. quantum chemical analysis of the cis Watson-Crick/sugar edge base pair family.
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Academic Article
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Comprehensive global energy minimum modeling of the sarin-serine adduct.
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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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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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Theoretical study on the factors controlling the stability of the borate complexes of ribose, arabinose, lyxose, and xylose.
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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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Theoretical investigation of electronic structures and properties of C60-gold nanocontacts.
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Academic Article
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Ab initio kinetic simulation of gas-phase experiments: tautomerization of cytosine and guanine.
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Academic Article
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Effect of stacking interactions on the spectra of the monomer of PFBT: a theoretical study.
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Academic Article
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Systematic effect of benzo-annelation on oxo-hydroxy tautomerism of heterocyclic compounds. Experimental matrix-isolation and theoretical study.
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Academic Article
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Leading RNA tertiary interactions: structures, energies, and water insertion of A-minor and P-interactions. A quantum chemical view.
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Academic Article
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Molecular recognition at methyl methacrylate/n-butyl acrylate (MMA/nBA) monomer unit boundaries of phospholipids at p-MMA/nBA copolymer surfaces.
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Academic Article
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Polarizability evolution on natural and artificial low dimensional binary semiconductor systems: A case study of stoichiometric aluminum phosphide semiconductor clusters.
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Concept
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Computer Simulation
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Academic Article
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Evaluating the cytotoxicity of a large pool of metal oxide nanoparticles to Escherichia coli: Mechanistic understanding through In?Vitro and In Silico studies.
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Academic Article
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Is clay-polycation adsorbent future of the greener society? In silico modeling approach with comprehensive virtual screening.
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Academic Article
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In Silico Tools and Software to Predict ADMET of New Drug Candidates.
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Academic Article
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In vitro and in silico study of mixtures cytotoxicity of metal oxide nanoparticles to Escherichia coli: a mechanistic approach.
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Academic Article
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The validation of predictive potential via the system of self-consistent models: the simulation of blood-brain barrier permeation of organic compounds.
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