Cholic acid has been converted into triamine with the all-trans polycyclic allocholanoyl skeleton and co-directed, axial amino groups; the potential of this system as a scaffold is illustrated by conversion to a preorganised anion receptor. | PMID: 16733571

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PMID: 16741498

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We tested this hypothesis with synthetic collagen triple helices containing 4-fluoroproline residues. The results have unveiled a wealth of stereoelectronic effects that contribute markedly to the stability of collagen, as well as other proteins. This new understanding is leading to synthetic collag... | PMID: 16641494

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Documenting an experiment in a way that ensures that the record can act as evidence to support a patent claim or to demonstrate compliance with the US Food and Drug Administration's (FDA's) predicate rules, puts demands on an electronic laboratory notebook (ELN) that are not trivial. The 1996 Genera... | PMID: 16729731

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Quantitative identification of isomers of hydrocarbon radicals in flames is critical to understanding soot formation. Isomers of C4H3 and C4H5 in flames fueled by allene, propyne, cyclopentene, or benzene are identified by comparison of the observed photoionization efficiencies with theoretical simu... | PMID: 16526650

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By using high frequency high field EPR spectroscopy we demonstrate how to extract the sign of magnetic anisotropy parameters pertinent to excited spin multiplets of antiferromagnetically coupled clusters. The method is demonstrated on a manganese(II) dimer. | PMID: 16024278

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PMID: 16522018

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Theoretical investigations are performed for the first time on the simplest hydrogenated germanium cyanide [H,Ge,C,N], whose analogs [H,C(2),N] and [H,Si,C,N] have been detected in space and laboratory, respectively. The detailed potential energy surfaces in both singlet and triplet states are const... | PMID: 16444699

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Previous studies of Escherichia coli dihydrofolate reductase (ecDHFR) have demonstrated that residue G121, which is 19 A from the catalytic center, is involved in catalysis, and long distance dynamical motions were implied. Specifically, the ecDHFR mutant G121V has been extensively studied by various... | PMID: 16445280

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The goal of high-throughput screening (HTS) from the perspective of the biologist is to identify a highly specific small molecule that can be used to inhibit a protein in its normal biological context. Although several useful small molecules have been identified with HTS, there are m... | PMID: 16421579

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Ultrasound, an efficient and virtually innocuous means of activation in synthetic chemistry, has been employed for decades with varied success. Not only can this high-energy input enhance mechanical effects in heterogeneous processes, but it is also known to induce new reactivities leading to the fo... | PMID: 16444299

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We introduce the style of chemical management in the University of Tokyo, the functions of the web-based chemical registration system, the current situation of the system and future plans.... | PMID: 17095992

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Diffusion of target molecules incorporated in the self-spreading lipid bilayer was controlled by the introduction of periodic array of metallic architecture on solid surface. Retardation of the progress of target molecules became significant when the size of gap between small metal architectures was... | PMID: 16316215

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We present a method for pKa prediction using a predefined reference database and structural fingerprints based on a multilevel neighborhoods description of the ionizable atom(s). This database mining approach is suitable for screening large compound collections for HTS compound prioritization and ex... | PMID: 16475918

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The proportion of zinc and copper in particles formed by laser ablation of brass was found to vary with the particle diameter. Energy-dispersive X-ray analysis showed that smaller particles were zinc enhanced while larger particles were composed mostly of copper. A model based on condensation of vap... | PMID: 16223257

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PMID: 16136605

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Increased awareness will lead to early diagnosis and allergen avoidance.... | PMID: 16164860

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We observe that the V(V)-dipic complex is the most effective insulin-enhancing agent, in contrast to previous studies in which the V(IV)-maltol complex is the most effective. We conclude that the effectiveness of complexed V is both ligand and oxidation state dependent.... | PMID: 16022540

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We describe the requirements of an e-Infrastructure to enable faster, better, and different scientific research capabilities. We use two application exemplars taken from the United Kingdom's e-Science Programme to illustrate these requirements and make the case for a service-oriented infrastructure.... | PMID: 15879209

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PMID: 15879180

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The field of chemoinformatics was initially introduced to the pharmaceutical industry in 1995, with the first publication appearing in 1998. Since the introduction of the term and the practice, there has been much debate on the spelling and meaning of chemoinformatics. This article offers a single d... | PMID: 15892243

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PMID: 15827951

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We have established the experimental conditions leading to each of them. Five were obtained from aqueous solution. With the exception of a nonanuclear species (of which fragments have been detected), all were identified in aqueous solution on the basis of electrospray ionization mass spectrometry. I... | PMID: 15719360

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Chemical-biological interactions in human are currently attracting our attention particularly in the area of QSAR (quantitative structure-activity relationships). In the present review, an attempt has been made to collect the data for the effect of chemicals in human and discussed by the formulation... | PMID: 15670902

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