Browsing by Subject "Models, Molecular"
Now showing items 21-40 of 56
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Insertion of functional groups into a Nd 3+ metal-organic framework via single-crystal-to-single-crystal coordinating solvent exchange
(2012)Single-crystal-to-single-crystal (SCSC) transformations represent some of the most fascinating phenomena in chemistry. They are not only intriguing from a basic science point of view but also provide a means to modify or ...
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Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques
(2006)A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives ...
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Kinetic and crystallographic studies of glucopyranose spirohydantoin and glucopyranosylamine analogs inhibitors of glycogen phosphorylase
(2005)Glycogen phosphorylase (GP) is currently exploited as a target for inhibition of hepatic glycogenolysis under high glucose conditions. Spirohydantoin of glucopyranose and N-acetyl-β-D-glucopyranosylamine have been identified ...
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Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
(2011)In this work we have developed an in silico model to predict the inhibition of β-amyloid aggregation by small organic molecules. In particular we have explored the inhibitory activity of a series of 62 N-phenylanthranilic ...
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Mixed transition metal-lanthanide complexes at high oxidation states: Heteronuclear CeIVMnIV clusters
(2007)The syntheses of the first mixed-metal CeIVMnIV complexes are reported. [CeMn2O3(O2CMe)(NO 3)4(H2O)2(bpy)2]-(NO 3) (1
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Molecular optimization using computational multi-objective methods
(2007)Improving the profile of a molecule for the drug-discovery process requires the simultaneous optimization of numerous, often competing objectives. Traditionally, standard chemo-informatics methods ignored this problem and ...
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Molybdenum(VI) coordination chemistry of the N,N-disubstituted bis(hydroxylamido)-1,3,5-triazine ligand, H2bihyat. Water-assisted activation of the MoVI=O bond and reversible dimerization of cis-[MoVIO2(bihyat)] to [MoVI2O 4(bihyat)2(H2O)2]
(2012)Reaction of the N,N-disubstituted bis(hydroxylamino) ligand 2,6-bis[hydroxy(methyl)amino]-4-morpholino-1,3,5-triazine (H2bihyat) with cis-[MoVIO2(acac)2] in tetrahydrofuran resulted in isolation of the mononuclear compound ...
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Monomeric compounds containing the cis-[V(=O)(OH)]+ core
(2002)HYSCORE with a vanadium core: Examples of monomeric metal compounds containing the cis-[M(=O)(OH)]n+ unit, namely the VIVO2+ complexes [VIVO(OH)(bipy)2]BF4 (1
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New antimony(III) bromide complexes with thioamides: Synthesis, characterization, and cytostatic properties
(2009)New antimony(III) bromide complexes with the heterocyclic thioamides, thiourea (TU), 2-mercapto-1-methylimidazole (MMl), 2-mercapto-benzimidazole (MBZlM), 2-mercapto-5-methyl-benzimidazole (MMBZIM), 5-ethoxy-2-mercapto- ...
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Nickel/lanthanide single-molecule magnets: {Ni3Ln} "stars" with a ligand derived from the metal-promoted reduction of di-2-pyridyl ketone under solvothermal conditions
(2010)Unusual {NiII3LnIII(μ-OR) 6}3+ complexes with a "star" topology have been prepared with ligands derived from the metal-promoted reduction of di-2-pyridyl ketone under solvothermal conditions
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A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes
(2006)A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting induction of apoptosis by 4-aryl-4H-chromenes. The model was produced by using the multiple linear regression (MLR) ...
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De novo drug design using multiobjective evolutionary graphs
(2009)Drug discovery and development is a complex, lengthy process, and failure of a candidate molecule can occur as a result of a combination of reasons, such as poor pharmacokinetics, lack of efficacy, or toxicity. Successful ...
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Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening
(2007)This paper presents the results of an optimization study on biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists, which was accomplished by using quantitative-structure activity relationships (QSARs), ...
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Article
The origin of the Fe IV = O intermediates in cytochrome aa 3 oxidase
(2012)The dioxygen reduction mechanism in cytochrome oxidases relies on proton control of the electron transfer events that drive the process. Proton delivery and proton channels in the protein that are relevant to substrate ...
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Pathways, pathway tubes, pathway docking, and propagators in electron transfer proteins
(1995)The simplest views of long-range electron transfer utilize flat one-dimensional barrier tunneling models, neglecting structural details of the protein medium. The pathway model of protein electron transfer reintroduces ...
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Pentanuclear complexes with unusual structural topologies from the initial use of two aliphatic amino-alcohol ligands in Fe chemistry
(2012)Five novel pentanuclear Fe 3+ clusters with the aliphatic amino-alcohol ligands 3-amino-1-propanol (Hap) and 2-(hydroxymethyl)piperidine (Hhmpip) [Fe 5(μ 3-Ο) 2(L) 4(O 2CR) 7] [L = ap -, R = Ph (1)
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Photoselected electron transfer pathways in DNA photolyase
(2007)Cyclobutane dimer photolyases are proteins that bind to UV-damaged DNA containing cyclobutane pyrimidine dimer lesions. They repair these lesions by photo-induced electron transfer. The electron donor cofactor of a photolyase ...
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Physical constraints on charge transport through bacterial nanowires
(2012)Extracellular appendages of the dissimilatory metal-reducing bacterium Shewanella oneidensis MR-1 were recently shown to sustain currents of 10 10 electrons per second over distances of 0.5 microns [El-Naggar et al., Proc. ...
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Probing nitrite coordination in horseradish peroxidase by resonance Raman spectroscopy: Detection of two binding sites
(2017)Nitrite is a powerful oxidant that affects the activity of peroxidases towards various substrates and leads to heme macrocycle modifications in members of the peroxidase family, such as the horseradish peroxidase (HRP). ...
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Protein dynamics and electron transfer: Electronic decoherence and non-Condon effects
(2005)We compute the autocorrelation function of the donor-acceptor tunneling matrix element 〈TDA(t)TDA(0)〉 for six Ru-azurin derivatives. Comparison of this decay time to the decay time of the time-dependent Franck-Condon factor ...