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Models, Chemical (0):
Recent article
Models, Chemical
Abstract
Evaluation of in vitro-in vivo correlation (IVIVC) plays important role in securing therapeutic effect if a dosage form undergoes technological modifications. Similarity (closeness) of dissolution profiles of the original and modified dosage forms has been traditionally considered to be sufficient fo...
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PMID: 21648197
PDF is available here.
PDF is available here.
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Abstract
Abstract
We report wild type and A120F mutant structures of the ba(3)-type cytochrome c oxidase from Thermus thermophilus at 1.8 Å resolution. The enzyme has been crystallized from the lipidic cubic phase, which mimics the biological membrane environment. The structures reveal 20 ordered lipid molecules tha...
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PMID: 21814577
PDF is available here.
PDF is available here.
Abstract
We describe an improved system for protein crystallization based on heterogeneous nucleation using fluorinated layered silicate. In addition, we also investigated the mechanism of nucleation on the silicate surface. Crystallization of lysozyme using silicates with different chemical compositions ind...
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PMID: 21818343
PDF is available here.
PDF is available here.
Abstract
We report here the first crystal structure of alkaline phosphatase purified from the bacterium Sphingomonas. sp. Strain BSAR-1 (SPAP). The crystal structure reveals many differences from other APs: 1) the catalytic residue is a threonine instead of serine, 2) there is no third metal ion binding pock...
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PMID: 21829507
PDF is available here.
PDF is available here.
Abstract
In this work, the cone and plate rheological viscometry readings of the sterilized hydrogels of hypromellose 4000 (60 g/L) were investigated by using of the three-parameter Herschel a nd Bulkley powerlaw and the new empirical two-parameter model. In it, the independent variable of shear rate was tran...
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PMID: 21796939
PDF is available here.
PDF is available here.
Abstract
The objective of the present work was to optimize the formulation of fast disintegrating tablets (FDTs) of ondansetron HCl containing novel superdisintegrants, possessing sufficient mechanical strength and disintegration time comparable to those containing crospovidone or croscarmellose sodium. The F...
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PMID: 21796940
PDF is available here.
PDF is available here.
Abstract
The use of a calibrated two-component model with a single blocking parameter for both adsorption onto mineral surfaces and partitioning into soil organic matter of two nonpolar sorbates (i.e., 1,2,4-trichlorobenzene and benzene) was evaluated by using several humic acid (HA)-coated sands with differe...
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PMID: 21847791
PDF is available here.
PDF is available here.
Abstract
A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones. Vibrational frequencies were calculated at the B3LYP/6-31G* level....
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PMID: 21829149
PDF is available here.
PDF is available here.
Abstract
Abstract
Abstract
The thermodynamic aspects of solubility process of sulfonamides with the general structures C(6)H(5)-SO(2)NH-C(6)H(4)-R (R=4-NO(2); 4-Cl) and 4-NH(2)-C(6)H(4)-SO(2)NH-C(6)H(4)-R (R=4-NO(2); 4-CN; 4-Cl; 4-OMe; 4-C(2)H(5)) in water, phosphate buffer with pH 7.4 and n-octanol (as phases modeling variou...
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PMID: 20801596
PDF is available here.
PDF is available here.
Abstract
The stability in aqueous solution of five classes of coumarin dimers (I-V, compounds 1-29) was studied by HPLC-MS/MS at various pH values. The relationship between chemical structure and stability is discussed. It was found that dimeric compounds with strong electron withdrawing groups (EWGs) on the...
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PMID: 20832229
PDF is available here.
PDF is available here.
Abstract
The influence of different variables in the photoelectro-Fenton process for the decolorization of Orange II was investigated using an experimental design methodology. The variables considered in this study include electrical current, Fe(3+) concentration, H(2)O(2) concentration and initial pH. Respon...
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PMID: 21508539
PDF is available here.
PDF is available here.
Abstract
Stable, insoluble Langmuir monolayer films composed of Staphylococcus aureus-specific lytic bacteriophage were formed at an air-water interface and characterized. The phage monolayer was very strong, withstanding a surface pressure of ∼40 mN/m at 20 °C. The surface pressure-area (Π-A) isotherm p...
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PMID: 20843668
PDF is available here.
PDF is available here.
Abstract
Organophosphate (OP) nerve agents such as sarin, soman, tabun, and O-ethyl S-[2-(diisopropylamino) ethyl] methylphosphonothioate (VX) do not react solely with acetylcholinesterase (AChE). Evidence suggests that cholinergic-independent pathways over a wide range are also targeted, inc...
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PMID: 21120745
PDF is available here.
PDF is available here.
Abstract
Adsorption is an environmental friendly process for removal and/or recovery of heavy metals from wastewater. In recent years, it has been substantiated as a popular technique to treat industrial waste effluents, with significant advantages. In this work, batchwise removal of chromium (III) ions from...
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PMID: 21598772
PDF is available here.
PDF is available here.
Waste Management (31)1 2011
Abstract
The TAO model of Transformation of Added Organic materials (AOM) calibrated on AOMs and substrates of temperate areas was used to assess the transformations in soil of carbon and nitrogen forms of AOMs: raw materials, selected mixtures and composts from Ouagadougou urban wastes. AOMs were studied in...
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PMID: 20851592
PDF is available here.
PDF is available here.
Journal of Biological Chemistry (285)52 2010
Abstract
We characterize the conformational changes in BAK and MCL-1 using detergents to mimic the membrane environment and study their interaction by in vitro pulldown experiments, size exclusion chromatography, titration calorimetry, and NMR spectroscopy. The nonionic detergent IGEPAL has little impact on...
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PMID: 21036904
PDF is available here.
PDF is available here.
Abstract
By performing density functional theory calculations, the Menshutkin reaction between the N-methyl imidazole with chloroethane is reexamined to rationalize the experimental discovery. The calculated results show that the reaction proceeds via a S(N)2 mechanism with a barrier of 119.1...
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PMID: 21174133
PDF is available here.
PDF is available here.
Abstract
The prospect of assessing the environmental distribution of chemicals directly from their molecular information was analyzed. Multimedia chemical partitioning of 455 chemicals, expressed in dimensionless compartmental mass ratios, was predicted by SimpleBox 3, a Level III Fugacity model, together wi...
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PMID: 21059471
PDF is available here.
PDF is available here.
Abstract
We designed a stable Cu(2+) coordination scaffold composed of a four-stranded α-helical coiled-coil structure. Two His residues and one Cys residue were situated to form the trigonal planar geometry and to coordinate the Cu(2+) in the hydrophobic core of the scaffold. The protein bound Cu(2+), disp...
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PMID: 21126081
PDF is available here.
PDF is available here.
Abstract
We have established a computational framework based on quantum mechanical/molecular mechanical (QM/MM) and Poisson-Boltzmann approaches that allows us, for the first time, to systematically analyze the protein contribution to transition metal binding affinity and selectivity. We find that the QM/MM...
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PMID: 21128636
PDF is available here.
PDF is available here.
Abstract
We use Langevin dynamics to investigate the role played by the recently discovered force-induced entropic energy barrier on the two-state hopping phenomena that has been observed in single RNA, DNA and protein molecules placed under a stretching force. Simple considerations about the free energy of...
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PMID: 21050839
PDF is available here.
PDF is available here.
Abstract
We quantitatively demonstrate that exponentially decaying attractive potentials can effectively mimic strong hydrophobic interactions between monomer units of a polymer chain dissolved in aqueous solvent. Classical approaches to modeling hydrophobic solvation interactions are based on invariant attr...
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PMID: 21110052
PDF is available here.
PDF is available here.