Nanomaterials – the Next Great Challenge for Qsar Modelers
暂无分享,去创建一个
Jerzy Leszczynski | Danuta Leszczynska | Agnieszka Gajewicz | Tomasz Puzyn | T. Puzyn | J. Leszczynski | A. Gajewicz | D. Leszczyńska
[1] Tsukasa Akasaka,et al. Biological behavior of hat-stacked carbon nanofibers in the subcutaneous tissue in rats. , 2005, Nano letters.
[2] Hari Singh Nalwa,et al. Encyclopedia of nanoscience and nanotechnology , 2011 .
[3] Serdar Durdagi,et al. 3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors. , 2008, Bioorganic & medicinal chemistry letters.
[4] H. Schwarz,et al. Cytotoxicity of single-wall carbon nanotubes on human fibroblasts. , 2006, Toxicology in vitro : an international journal published in association with BIBRA.
[5] Dana Martin,et al. QSPR modeling of solubility of polyaromatic hydrocarbons and fullerene in 1-octanol and n-heptane. , 2007, The journal of physical chemistry. B.
[6] Emilio Benfenati,et al. SMILES in QSPR/QSAR Modeling: results and perspectives. , 2007, Current drug discovery technologies.
[7] Payne,et al. Periodic boundary conditions in ab initio calculations. , 1995, Physical review. B, Condensed matter.
[8] Ken Donaldson,et al. Education: Ultrafine Particles , 2001 .
[9] R. Natarajan,et al. QSPR Modeling for Solubility of Fullerene (C60) in Organic Solvents , 2001, J. Chem. Inf. Comput. Sci..
[10] Ming Li,et al. Size effects on the band-gap of semiconductor compounds , 2006 .
[11] P. Baron,et al. Unusual inflammatory and fibrogenic pulmonary responses to single-walled carbon nanotubes in mice. , 2005, American journal of physiology. Lung cellular and molecular physiology.
[12] Jie Chen,et al. Comparing study of the effect of nanosized silicon dioxide and microsized silicon dioxide on fibrogenesis in rats , 2004, Toxicology and industrial health.
[13] Rebecca Klaper,et al. Daphnia magna mortality when exposed to titanium dioxide and fullerene (C60) nanoparticles , 2006, Environmental toxicology and chemistry.
[14] Peter Politzer,et al. Representation of C60 Solubilities in Terms of Computed Molecular Surface Electrostatic Potentials and Areas , 1995 .
[15] Robert D. Carr,et al. The Signature Molecular Descriptor. 4. Canonizing Molecules Using Extended Valence Sequences , 2004, J. Chem. Inf. Model..
[16] Zheng-Wang Qu,et al. Theoretical study of the electronic structure and stability of titanium dioxide clusters (TiO2)n with n = 1-9. , 2006, The journal of physical chemistry. B.
[17] Anton J. Hopfinger,et al. 4D-QSAR Analysis of a Set of Ecdysteroids and a Comparison to CoMFA Modeling , 2001, J. Chem. Inf. Comput. Sci..
[18] Robert N Grass,et al. In vitro cytotoxicity of oxide nanoparticles: comparison to asbestos, silica, and the effect of particle solubility. , 2006, Environmental science & technology.
[19] W. Kreyling,et al. Translocation of Inhaled Ultrafine Particles to the Brain , 2004, Inhalation toxicology.
[20] Lalit M. Kukreja,et al. Variable band gap ZnO nanostructures grown by pulsed laser deposition , 2004 .
[21] Thomas Kuhlbusch,et al. Particle and Fibre Toxicology BioMed Central Review The potential risks of nanomaterials: a review carried out for ECETOC , 2006 .
[22] P. Alivisatos. The use of nanocrystals in biological detection , 2004, Nature Biotechnology.
[23] Robert N Grass,et al. Oxide nanoparticle uptake in human lung fibroblasts: effects of particle size, agglomeration, and diffusion at low concentrations. , 2005, Environmental science & technology.
[24] Vicki Stone,et al. Current hypotheses on the mechanisms of toxicity of ultrafine particles. , 2003, Annali dell'Istituto superiore di sanita.
[25] Serdar Durdagi,et al. Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations. , 2008, Bioorganic & medicinal chemistry.
[26] J. West,et al. The Differential Cytotoxicity of Water-Soluble Fullerenes , 2004 .
[27] Yadong Li,et al. Synthesis, characterization and catalytic properties of CuO nanocrystals with various shapes , 2006 .
[28] Anne Kahru,et al. Toxicity of nanosized and bulk ZnO, CuO and TiO2 to bacteria Vibrio fischeri and crustaceans Daphnia magna and Thamnocephalus platyurus. , 2008, Chemosphere.
[29] Rhitu Chatterjee,et al. The challenge of regulating nanomaterials. , 2008, Environmental science & technology.
[30] Jerzy Leszczynski,et al. Additive InChI-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents , 2009 .
[31] Yizhak Marcus,et al. Solubility of C60 Fullerene , 2001 .
[32] Jean-Loup Faulon,et al. The signature molecular descriptor. 3. Inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides. , 2003, Journal of molecular graphics & modelling.
[33] Jerzy Leszczynski,et al. Predicting water solubility and octanol water partition coefficient for carbon nanotubes based on the chiral vector , 2007, Comput. Biol. Chem..
[34] Antonio Marcomini,et al. Effect-oriented physicochemical characterization of nanomaterials , 2007 .
[35] John Pendergrass,et al. Project on Emerging Nanotechnologies , 2007 .
[36] Puru Jena,et al. Clusters: a bridge across the disciplines of physics and chemistry. , 2006, Proceedings of the National Academy of Sciences of the United States of America.
[37] S Dimitrov,et al. In silico modelling of hazard endpoints: current problems and perspectives , 2003, SAR and QSAR in environmental research.
[38] Teresa F. Fernandes,et al. Environmental Implications of Nanomaterials , 2007 .
[39] José M Pingarrón,et al. Role of carbon nanotubes in electroanalytical chemistry: a review. , 2008, Analytica chimica acta.
[40] G. Oberdorster,et al. Significance of particle parameters in the evaluation of exposure-dose-response relationships of inhaled particles. , 1996, Inhalation toxicology.
[41] J. Leszczynski,et al. A new approach to the characterization of nanomaterials : Predicting Young's modulus by correlation weighting of nanomaterials codes , 2006 .
[42] S. Iijima. Helical microtubules of graphitic carbon , 1991, Nature.
[43] Andrey A. Toropov,et al. The graph of atomic orbitals and its basic properties. 1. Wiener index , 2005 .
[44] J. Kiwi,et al. Synthesis, activity and characterization of textiles showing self-cleaning activity under daylight irradiation , 2007 .
[45] S. C. O'brien,et al. C60: Buckminsterfullerene , 1985, Nature.
[46] Sheng Dai,et al. Fullerene containing polymers: a review on their synthesis and supramolecular behavior in solution. , 2007, Journal of nanoscience and nanotechnology.
[47] R. Feynman. There's plenty of room at the bottom , 1999 .
[48] Akira Fujishima,et al. Titanium dioxide photocatalysis , 2000 .
[49] P. Alvarez,et al. Comparative toxicity of nano-scale TiO2, SiO2 and ZnO water suspensions. , 2006, Water science and technology : a journal of the International Association on Water Pollution Research.
[50] Emmanuel Flahaut,et al. Characterisation and in vivo ecotoxicity evaluation of double-wall carbon nanotubes in larvae of the amphibian Xenopus laevis. , 2008, Aquatic toxicology.
[51] E. Benfenati,et al. Optimisation of correlation weights of SMILES invariants for modelling oral quail toxicity. , 2007, European journal of medicinal chemistry.
[52] A. Nel,et al. Ultrafine particulate pollutants induce oxidative stress and mitochondrial damage. , 2002, Environmental health perspectives.
[53] Richard D Handy,et al. Toxicity of single walled carbon nanotubes to rainbow trout, (Oncorhynchus mykiss): respiratory toxicity, organ pathologies, and other physiological effects. , 2007, Aquatic toxicology.
[54] Andrew P Worth,et al. Toward in silico approaches for investigating the activity of nanoparticles in therapeutic development. , 2008, IDrugs : the investigational drugs journal.
[55] Parag Aggarwal,et al. Preclinical studies to understand nanoparticle interaction with the immune system and its potential effects on nanoparticle biodistribution. , 2008, Molecular pharmaceutics.
[56] T. Xia,et al. Toxic Potential of Materials at the Nanolevel , 2006, Science.
[57] P. Borm,et al. PARTICLE TOXICOLOGY: FROM COAL MINING TO NANOTECHNOLOGY , 2002, Inhalation toxicology.
[58] E Longo,et al. Electronic and structural properties of the (1010) and (1120) ZnO surfaces. , 2008, The journal of physical chemistry. A.
[59] Fei Lu,et al. Range and thermal behaviour studies of Tm+, Er+ and Yb+ implanted into LiNbO3 and quartz crystal , 1997 .
[60] R Cai,et al. Solar-driven self-cleaning coating for a painted surface , 2006 .
[61] A. Becke. Density-functional thermochemistry. , 1996 .
[62] L. Forró,et al. Cellular toxicity of carbon-based nanomaterials. , 2006, Nano letters.
[63] B. T. King,et al. Clar valence bond representation of pi-bonding in carbon nanotubes. , 2004, The Journal of organic chemistry.
[64] Mingyuan Gao,et al. One‐Pot Reaction to Synthesize Biocompatible Magnetite Nanoparticles , 2005 .
[65] Sergey Edward Lyshevski,et al. There's Plenty of Room at the Bottom: An Invitation to Enter a New Field of Physics , 2007 .
[66] B. Halliwell,et al. Damage to DNA by reactive oxygen and nitrogen species: role in inflammatory disease and progression to cancer. , 1996, The Biochemical journal.
[67] Fenghua Zhou,et al. High tensile ductility in a nanostructured metal , 2002, Nature.
[68] Jerzy Leszczynski,et al. A density functional theory study on the effect of shape and size on the ionization potential and electron affinity of different carbon nanostructures , 2006 .
[69] F. Seiler,et al. Investigations on the inflammatory and genotoxic lung effects of two types of titanium dioxide: untreated and surface treated. , 2003, Toxicology and applied pharmacology.
[70] H. Sies,et al. Oxidative stress: oxidants and antioxidants , 1997, Experimental physiology.
[71] Wolfgang G Kreyling,et al. Dosimetry and toxicology of ultrafine particles. , 2004, Journal of aerosol medicine : the official journal of the International Society for Aerosols in Medicine.
[72] Pavel G. Polischuk,et al. Hierarchic system of QSAR models (1D–4D) on the base of simplex representation of molecular structure , 2005, Journal of molecular modeling.
[73] Delina Y Lyon,et al. Bacterial cell association and antimicrobial activity of a C60 water suspension , 2005, Environmental toxicology and chemistry.
[74] R. Floyd,et al. Role of oxygen free radicals in carcinogenesis and brain ischemia , 1990, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.
[75] Min Chen,et al. Formation of nucleoplasmic protein aggregates impairs nuclear function in response to SiO2 nanoparticles. , 2005, Experimental cell research.
[76] Kezhao Zhang,et al. Recent development in the mechanics of superplasticity and its applications , 2004 .
[77] Jerzy Leszczynski,et al. SMILES‐based optimal descriptors: QSAR analysis of fullerene‐based HIV‐1 PR inhibitors by means of balance of correlations , 2009, J. Comput. Chem..
[78] Alexander B. Pacheco. Introduction to Computational Chemistry , 2011 .
[79] Jean-Loup Faulon,et al. The Signature Molecular Descriptor. 2. Enumerating Molecules from Their Extended Valence Sequences , 2003, J. Chem. Inf. Comput. Sci..
[80] J. Finkelstein,et al. Translocation of Inhaled Ultrafine Manganese Oxide Particles to the Central Nervous System , 2006, Environmental health perspectives.
[81] A. Penn,et al. Combustion-Derived Ultrafine Particles Transport Organic Toxicants to Target Respiratory Cells , 2005, Environmental health perspectives.
[82] E. Oberdörster. Manufactured Nanomaterials (Fullerenes, C60) Induce Oxidative Stress in the Brain of Juvenile Largemouth Bass , 2004, Environmental health perspectives.
[83] R. Aitken,et al. Assessing exposure to airborne nanomaterials: Current abilities and future requirements , 2007 .
[84] Ning Wang,et al. Room temperature creep behavior of nanocrystalline nickel produced by an electrodeposition technique , 1997 .
[85] W. MacNee,et al. Ultrafine particles , 2001, Occupational and environmental medicine.
[86] Steffen Loft,et al. Oxidative stress-induced DNA damage by particulate air pollution. , 2005, Mutation research.
[87] Paul G. Mezey,et al. The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles , 2006, J. Chem. Inf. Model..
[88] K. Niihara,et al. Tensile Creep Behavior of Alumina/Silicon Carbide Nanocomposite , 1994 .
[89] Pedro J J Alvarez,et al. Comparative eco-toxicity of nanoscale TiO2, SiO2, and ZnO water suspensions. , 2006, Water research.
[90] Takashi Yumura,et al. Quantum-size effects in capped and uncapped carbon nanotubes , 2006 .
[91] W. Shiu,et al. Handbook of Physical-Chemical Properties and Environmental Fate for Organic Chemicals , 2006 .
[92] Sabina Passamonti,et al. Hemolytic effects of water-soluble fullerene derivatives. , 2004, Journal of medicinal chemistry.
[93] Nick Serpone,et al. Inorganic and organic UV filters: Their role and efficacy in sunscreens and suncare products , 2007 .
[94] Takashi Yumura,et al. End-cap effects on vibrational structures of finite-length carbon nanotubes. , 2005, Journal of the American Chemical Society.
[95] G R Marshall,et al. 3D-QSAR of human immunodeficiency virus (I) protease inhibitors. III. Interpretation of CoMFA results. , 1994, Drug design and discovery.
[96] L. Marnett,et al. Oxyradicals and DNA damage. , 2000, Carcinogenesis.
[97] K F Swaiman,et al. Hallervorden-Spatz syndrome and brain iron metabolism. , 1991, Archives of neurology.
[98] G. Oberdörster,et al. Nanotoxicology: An Emerging Discipline Evolving from Studies of Ultrafine Particles , 2005, Environmental health perspectives.
[99] Lai‐Sheng Wang,et al. Probing the electronic structure and band gap evolution of titanium oxide clusters (TiO(2))(n)(-) (n = 1-10) using photoelectron spectroscopy. , 2007, Journal of the American Chemical Society.
[100] Meng Wang,et al. Neurotoxicity of low-dose repeatedly intranasal instillation of nano- and submicron-sized ferric oxide particles in mice , 2009 .
[101] G. Oberdörster,et al. Significance of particle parameters in the evaluation of exposure-dose-response relationships of inhaled particles , 1996 .
[102] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[103] L C Chen,et al. Pulmonary effects of inhaled zinc oxide in human subjects, guinea pigs, rats, and rabbits. , 1992, American Industrial Hygiene Association journal.
[104] Opera Ti,et al. 3D-QSAR of human immunodeficiency virus (I) protease inhibitors. III. Interpretation of CoMFA results. , 1994 .
[105] Mark R Wiesner,et al. Comparison of the abilities of ambient and manufactured nanoparticles to induce cellular toxicity according to an oxidative stress paradigm. , 2006, Nano letters.
[106] Claus Jacob,et al. Reactive Sulfur Species: An Emerging Concept in Oxidative Stress , 2002, Biological chemistry.
[107] Zhide Hu,et al. Accurate quantitative structure-property relationship model to predict the solubility of C60 in various solvents based on a novel approach using a least-squares support vector machine. , 2005, The journal of physical chemistry. B.
[108] David M. Brown,et al. Size-dependent proinflammatory effects of ultrafine polystyrene particles: a role for surface area and oxidative stress in the enhanced activity of ultrafines. , 2001, Toxicology and applied pharmacology.
[109] W. MacNee,et al. Combustion-derived nanoparticles: A review of their toxicology following inhalation exposure , 2005, Particle and Fibre Toxicology.
[110] G. Andrievsky,et al. Is the C60 Fullerene Molecule Toxic?! , 2005 .
[111] I. Kiss,et al. Artificial Neural Network Approach to Predict the Solubility of C60 in Various Solvents , 2000 .
[112] Miquel Solà,et al. Modeling the structure‐property relationships of nanoneedles: A journey toward nanomedicine , 2009, J. Comput. Chem..
[113] M. Elimelech,et al. Environmental applications of carbon-based nanomaterials. , 2008, Environmental science & technology.
[114] K. Dreher,et al. Health and environmental impact of nanotechnology: toxicological assessment of manufactured nanoparticles. , 2003, Toxicological sciences : an official journal of the Society of Toxicology.
[115] Dana Loomis,et al. Work in Brief , 2006 .
[116] Daniele Gerion,et al. Fluorescent CdSe/ZnS nanocrystal-peptide conjugates for long-term, nontoxic imaging and , 2004 .
[117] E Longo,et al. Density functional theory study on the structural and electronic properties of low index rutile surfaces for TiO2/SnO2/TiO2 and SnO2/TiO2/SnO2 composite systems. , 2008, The journal of physical chemistry. A.
[118] E Benfenati,et al. Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain. , 2008, Bioorganic & medicinal chemistry.
[119] Andrey A. Toropov,et al. QSPR modeling mineral crystal lattice energy by optimal descriptors of the graph of atomic orbitals , 2006 .
[120] Jerzy Leszczynski,et al. Ab initio quantum chemical studies of fullerene molecules with substitutes C59X [XSi, Ge, Sn], C59X− [XB, Al, Ga, In], and C59X [XN, P, As, Sb] , 2005 .
[121] Jean-Loup Faulon,et al. The Signature Molecular Descriptor. 1. Using Extended Valence Sequences in QSAR and QSPR Studies , 2003, J. Chem. Inf. Comput. Sci..
[122] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[123] James F. Ranville,et al. Nanoparticle analysis and characterization methodologies in environmental risk assessment of engineered nanoparticles , 2008, Ecotoxicology.
[124] W G Kreyling,et al. Long-Term Clearance Kinetics of Inhaled Ultrafine Insoluble Iridium Particles from the Rat Lung, Including Transient Translocation into Secondary Organs , 2004, Inhalation toxicology.
[125] Julie W. Fitzpatrick,et al. Principles for characterizing the potential human health effects from exposure to nanomaterials: elements of a screening strategy , 2005, Particle and Fibre Toxicology.
[126] Emilio Benfenati,et al. SMILES as an alternative to the graph in QSAR modelling of bee toxicity , 2007, Comput. Biol. Chem..
[127] Roberto Todeschini,et al. Handbook of Molecular Descriptors , 2002 .