Computer Simulation (Latest Articles)

Latest indexed articles for 'Computer Simulation'

Articles 121 to 130 of 200:

Identifying individuals in a complex mixture of DNA with unknown ancestry.

7 Sep 2009 A new test was recently developed that could use a high-density set of single nucleotide polymorphisms (SNPs) to determine whether a specific individual contributed to a mixture of DNA. The test statistic compared the genotype for the individual to ...
rec_pub_19799556-identifying-individuals-complex-mixture-dna-unknown-ancestry.htm

A realistic molecular model of cement hydrates.

6 Sep 2009 Despite decades of studies of calcium-silicate-hydrate (C-S-H), the structurally complex binder phase of concrete, the interplay between chemical composition and density remains essentially unexplored. Together these characteristics of C-S-H define ...
rec_pub_19805265-a-realistic-molecular-model-cement-hydrates.htm

Quantitative prediction of fold resistance for inhibitors of EGFR.

6 Sep 2009 Clinical use of ATP-competitive inhibitors of the epidermal growth factor receptor (EGFR) kinase domain can lead to an acquired drug resistant mutant L858R&T790M which dramatically reduces binding affinity relative to a prevalent cancer causing ...
rec_pub_19627157-quantitative-prediction-fold-resistance-inhibitors-egfr.htm

Elevated substitution rate estimates from ancient DNA: model violation and bias of Bayesian methods.

5 Sep 2009 The increasing ability to extract and sequence DNA from noncontemporaneous tissue offers biologists the opportunity to analyse ancient DNA (aDNA) together with modern DNA (mDNA) to address the taxonomy of extinct species, evolutionary origins, ...
rec_pub_19735451-elevated-substitution-rate-estimates-ancient-dna-model-violation-bias.htm

Bis(oxazolinylmethyl)pyrrole derivatives and their coordination as chiral "pincer" ligands to rhodium.

5 Sep 2009 Bis(oxazolinylmethyl)pyrrole derivatives (R)L(N)H (4a-e), which were designed as protioligands for meridionally coordinating "pincer" ligands, were synthesized by cyclization of pyrrole-2,5-diethylacetate with a series of chiral amino alcohols. ...
rec_pub_19673505-bis-oxazolinylmethyl-pyrrole-derivatives-coordination-chiral-pincer.htm

Oxygen atom transfer reactions of iridium and osmium complexes: theoretical study of characteristic features and significantly large differences between these two complexes.

5 Sep 2009 Oxygen atom transfer reaction between ML(3)=O and ML(3) (L = 2,4,6-trimethylphenyl (Mes) for M = Ir and L = 2,6-diisopropylphenylimide (NAr) for M = Os) was theoretically investigated by DFT method. The optimized geometry of (Mes)(3)Ir-O-Ir(Mes)(3) ...
rec_pub_19670885-oxygen-atom-transfer-reactions-iridium-osmium-complexes-theoretical.htm

Authentic-blue phosphorescent iridium(III) complexes bearing both hydride and benzyl diphenylphosphine; control of the emission efficiency by ligand coordination geometry.

5 Sep 2009 Sequential treatment of IrCl(3) x nH(2)O with 2 equiv of benzyl diphenylphosphine (bdpH) and then 1 equiv of 3-trifluoromethyl-5-(2-pyridyl) pyrazole (fppzH) in 2-methoxyethanol gave formation to three isomeric complexes with formula ...
rec_pub_19670882-authentic-blue-phosphorescent-iridium-iii-complexes-bearing-hydride.htm

Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Are they different from amines?

5 Sep 2009 The molecular structures of allyl-, allenyl-, propargyl-, vinyl-, ethynyl-, phenyl-, benzyl-, and chloromethyl-phosphine have been determined from gas-phase electron diffraction data employing the SARACEN method. The experimental geometric ...
rec_pub_19663455-primary-phosphines-studied-gas-phase-electron-diffraction-quantum.htm

Three-coordinate, phosphine-ligated azadipyrromethene complexes of univalent group 11 metals.

5 Sep 2009 Tetraarylazadipyrromethenes are Lewis basic, red-light absorbing dyes with optical properties conducive to sensing and therapeutic applications. Recently, transition metal complexes of these ligands have been described. Here, we report a series of ...
rec_pub_19655715-three-coordinate-phosphine-ligated-azadipyrromethene-complexes.htm

Sitting-Atop metallo-porphyrin complexes: experimental and theoretical investigations on such elusive species.

5 Sep 2009 The interaction between the sodium cation and two meso-aryl porphyrins (tetraphenylporphyrin, TPP, and tetra(4-methoxyphenyl)porphyrin, TMPP) leads to the formation of new species that have been identified as Sitting-Atop (SAT) complexes, where the ...
rec_pub_19650629-sitting-atop-metallo-porphyrin-complexes-experimental-theoretical.htm

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