Find your PDFs fast.
Welcome to the Pubget Medical Subject Headings (MESH) browser. Click on a topic or subtopic below to explore related papers. In the gold box is the most recent paper about the current MESH term, and below are 20 related papers.
Models, Chemical (0):
Recent article
Models, Chemical
Abstract
A new reactive force field to describe proton diffusion within the solid oxide fuel cell material BaZrO(3) has been derived. Using a quantum mechanical potential energy surface, the parameters of an interatomic potential model to describe hydroxyl groups within both pure and yttrium-doped BaZrO(3) ha...
|
PMID: 21813946
PDF is available here.
PDF is available here.
| < More recent | Older article > |
Abstract
Our analysis demonstrated that dispersion was the largest correction term that influenced the magnitude of BDE. Previous studies have shown that B3LYP significantly underestimates BDE, whereas BP86 gives BDE values that are fairly close to the experimental values (36-37 kcal/mol). The same trend in...
|
PMID: 21806069
PDF is available here.
PDF is available here.
Abstract
We present a data mining approach that enables the identification of alternative analog series with different core structures, corresponding substitution patterns, and comparable potency progression. Scaffolds can be exchanged between these series and new analogs suggested that incorporate preferred...
|
PMID: 21774471
PDF is available here.
PDF is available here.
Abstract
We present an extension of the activity cliff concept by introducing "activity ridges" that are formed by overlapping "combinatorial" activity cliffs between participating compounds, giving rise to ridge-like structures in activity landscapes. Activity ridges are rich in SAR information. In a system...
|
PMID: 21761918
PDF is available here.
PDF is available here.
Abstract
Abstract
A large-scale similarity search investigation has been carried out on 266 well-defined compound activity classes extracted from the ChEMBL database. The analysis was performed using two widely applied two-dimensional (2D) fingerprints that mark opposite ends of the current performanc...
|
PMID: 21728295
PDF is available here.
PDF is available here.
Abstract
The electronic and structural properties of pyrrolic ring derivatives were studied using density functional theory (DFT) in terms of their application as organic semiconductor materials in photovoltaic devices. The B3LYP hybrid functional in combination with Pople type 6-31G(d) basis...
|
PMID: 21120557
PDF is available here.
PDF is available here.
Abstract
An all-electron scalar relativistic calculation was performed on Au( n )H(2)O (n = 1-13) clusters using density functional theory (DFT) with the generalized gradient approximation at PW91 level. The calculation results reveal that, after adsorption, the small gold cluster would l...
|
PMID: 21140279
PDF is available here.
PDF is available here.
Abstract
In this research, electric field gradient (EFG), which is the first derivative of electric field, is applied for evaluation of aromaticity of 89 cyclic organic compounds. In our calculations, DFT procedure (b3lyp) with basis set 6-311++G** has been employed, and the obtained electron...
|
PMID: 21153907
PDF is available here.
PDF is available here.
Abstract
We analyzed the effect of receptor mutant clones on the Dpp profile in quantitative mathematical models representing transport by either RMT or RED. We then, using novel genetic tools, experimentally monitored the actual Dpp gradient in wing discs containing receptor gain-of-function and loss-of-fun...
|
PMID: 21814489
PDF is available here.
PDF is available here.
Abstract
Ion channels in cell membranes are targets for a multitude of ligands including naturally occurring toxins, illicit drugs, and medications used to manage pain and treat cardiovascular, neurological, autoimmune, and other health disorders. In the past decade, the x-ray crystallography...
|
PMID: 21961291
PDF is available here.
PDF is available here.
Abstract
Biological nitrogen removal is becoming a proven approach to reducing the total nitrogen discharged from wastewater treatment facilities. Simulation performed with intermittent aeration-type activated sludge process using Activated Sludge Model No. 1 predicted that up to 90% total nitrogen removal co...
|
PMID: 21790082
PDF is available here.
PDF is available here.
Abstract
The charge recombination lifetime of photosynthetic reaction centers (RCs) increases significantly upon lengthy illumination, revealing nonequilibrium structural transitions in the protein-cofactor system. This paper analyzes the charge recombination kinetics measured in isolated RCs following a syst...
|
PMID: 21671683
PDF is available here.
PDF is available here.
Biophysics (40)1 2011
Abstract
Over the past 14 years, ubiquitination has emerged as a centrally important mechanism governing the subcellular trafficking of proteins. Ubiquitination, interaction with sorting factors that contain ubiquitin-binding domains, and deubiquitination govern the itineraries of cargo prote...
|
PMID: 21332354
PDF is available here.
PDF is available here.
Abstract
Ultrasound velocimetry and densitometry methods were used to study the interactions of the Na,K-ATPase with the lipid bilayer in large unilamellar liposomes composed of dioleoyl phosphatidylcholine (DOPC). The ultrasound velocity increased and the specific volume of the phospholipids...
|
PMID: 21613669
PDF is available here.
PDF is available here.
Abstract
We introduce the dimensionless parameter, called by us a Katchalsky number (Ka), modifies R(C) of membrane transport. The critical value of this number well describes a moment of transition from the state of diffusion into convective diffusion membrane transport....
|
PMID: 21613674
PDF is available here.
PDF is available here.
Abstract
Nifedipine is a dihydropyridine calcium channel antagonist effective in the clinical management of cardiovascular disease. Due to nifedipine's poor water solubility and erratic bioavailability, complexation with selected cyclodextrins was studied in order to overcome these limitation...
|
PMID: 21091429
PDF is available here.
PDF is available here.
Abstract
In the cell, protein folding into stable globular conformations is in competition with aggregation into non-functional and usually toxic structures, since the biophysical properties that promote folding also tend to favor intermolecular contacts, leading to the formation of β-sheet-...
|
PMID: 21538897
PDF is available here.
PDF is available here.
Abstract
The gas chromatography retention indices of 100 different components of essential oils, on three columns with stationary phases of different polarities, were used to develop robust quantitative structure-retention relationship (QSRR) models. Two linear models with only one variable,...
|
PMID: 21626695
PDF is available here.
PDF is available here.
Abstract
We study ZnO in ethanol for which the influence of particle size and reactant ratio as well as surface coverage on colloidal stability in dependence of the purification progress was investigated. The results revealed that the well-known ζ-potential determines not only the colloidal stability but al...
|
PMID: 21545143
PDF is available here.
PDF is available here.
Abstract
This review discusses the role of the detailed nanoscale structure of catalytic surfaces on the activity of various electrocatalytic reactions of importance for fuel cells, hydrogen production, and other environmentally important catalytic reactions, such as carbon monoxide oxidation...
|
PMID: 21399781
PDF is available here.
PDF is available here.
Physical Chemistry (62)1 2011
Abstract
We review advances in coarse-grained modeling of cooperative protein folding, noting in particular that the Levinthal paradox was raised in response to the experimental discovery of two-state-like folding in the late 1960s, rather than to the problem of conformational search per se. Comparisons betw...
|
PMID: 21453060
PDF is available here.
PDF is available here.
Abstract
We theoretically modeled the interactions between phospholipid membranes and compared this model with our experimental results on membranes doped with Le(X) lipids. We demonstrated that the bending rigidity, extracted from the off-specular scattering signals, is not significantly influenced by the m...
|
PMID: 21539782
PDF is available here.
PDF is available here.
Biopolymers (95)8 2011
Abstract
We consider the Porod-Debye law as a powerful tool for detecting biopolymer flexibility in SAS experiments. We show that the Porod-Debye region fundamentally describes the nature of the scattering intensity decay by capturing the information needed for distinguishing between folded and flexible part...
|
PMID: 21509745
PDF is available here.
PDF is available here.
Abstract
We summarize our efforts to develop a cascade or stepwise reaction of cyclopropanation/ring-opening/iminium cyclization (the CRI reaction) on tryptamine derivatives for assembling indoline alkaloid skeletons. With the CRI approach, three types of indoline alkaloid skeletons have been efficiently con...
|
PMID: 21491859
PDF is available here.
PDF is available here.
Abstract
To develop a new method to rapidly determine and identify Guizhi Fuling capsule by portable acousto-optic tunable filter-near infrared spectroscopy.
|
PMID: 21809572
PDF is available here.
PDF is available here.
Abstract
We investigated the mechanism that enables paullones to selectively inhibit GSK-3 rather than cyclin-dependent kinase 5 (CDK5) using sequence alignment, molecular dynamics simulations, free-energy calculations and free-energy decomposition analysis. The results indicate that the interaction between...
|
PMID: 20559856
PDF is available here.
PDF is available here.
Abstract
We investigated the mechanism that enables paullones to selectively inhibit GSK-3 rather than cyclin-dependent kinase 5 (CDK5) using sequence alignment, molecular dynamics simulations, free-energy calculations and free-energy decomposition analysis. The results indicate that the interaction between...
|
PMID: 20559856
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)8 2011
Abstract
The native environment of membrane proteins is complex and scientists have felt the need to simplify it to reduce the number of varying parameters. However, experimental problems can also arise from oversimplification which contributes to why membrane proteins are under-represented in the protein str...
|
PMID: 21477581
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)8 2011
Abstract
We previously tested this hypothesis in lipid bilayers and showed that the mutation stabilizes the isolated transmembrane domain dimer by -1.3°kcal/mol. Here we further test the hypothesis, by investigating the effect of the A391E mutation on the activation of full-length fibroblast growth factor r...
|
PMID: 21536014
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)8 2011
Abstract
We explain why this limited, all-or-none leakage could nevertheless account for the killing of virtually all fungi whereas the same extent of graded vesicle leakage may be biologically irrelevant. Then, crystallization of AS1 and micellization of plipastatins cause a cut-off in leakage at 15% that m...
|
PMID: 21545788
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)9 2011
Abstract
The stabilizing effect of cholesterol on oxidized membranes has been studied in planar phospholipid bilayers and multilamellar 1-palmitoyl-2-linoleoyl-phosphatidylcholine vesicles also containing either 1-palmitoyl-2-glutaroyl-phosphatidylcholine or 1-palmitoyl-2-(13-hydroxy-9,11-octadecanedienoyl)-p...
|
PMID: 21600189
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)9 2011
Abstract
Multivalent protein binding plays an important role not only in biological recognition but also in biosensor preparation. Infrared reflection absorption spectroscopy and surface plasmon resonance techniques have been used to investigate concanavalin A (Con A) binding to binary monolayers composed of...
|
PMID: 21640072
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)8 2011
Abstract
We report, for the first time, a quantitative analysis of the effect of the membrane's surface electric potential on the partitioning. We prepared liposomes, as membrane models, composed on zwitterionic DMPC lipid, as well as DMPC liposomes that contain a small, varying fraction of negatively charge...
|
PMID: 21447321
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1807)7 2011
Abstract
Oxidative redox titrations of the mitochondrial cytochromes were performed in near-anoxic RAW 264.7 cells by inhibiting complex I. Cytochrome oxidation changes were measured with multi-wavelength spectroscopy and the ambient redox potential was calculated from the oxidation state of endogenous cytoch...
|
PMID: 21420929
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)7 2011
Abstract
We use atomic force microscopy to characterize and compare four animal-derived clinical surfactants currently used throughout the world, i.e., Survanta, Curosurf, Infasurf and BLES. These modified-natural surfactants are further compared to dipalmitoyl phosphatidylcholine (DPPC), a synthetic model s...
|
PMID: 21439262
PDF is available here.
PDF is available here.
Abstract
Adsorbent is one of the most important factors for separation efficiency in fixed-bed purification techniques. The adsorption behavior of catechins and caffeine onto polyvinylpolypyrrolidone (PVPP) was investigated by static adsorption tests. The results showed that catechins rather than caffeine wer...
|
PMID: 21401063
PDF is available here.
PDF is available here.
Abstract
These results highlight new mechanisms through which glutathione can offer both protection and spoilage during the oxidative coloration of a model wine....
|
PMID: 21384873
PDF is available here.
PDF is available here.
Biopolymers (95)9 2011
Abstract
I collagen and pigskin dermis were performed to probe relative humidity (RH)-dependent differences in the nature and level of collagen hydration. Raman spectra were also acquired as a function of time for both Type I collagen and pigskin dermis samples upon exchange of a 100% RH H(2) O to deuterium...
|
PMID: 21394716
PDF is available here.
PDF is available here.
Abstract
We investigate DNA breathing dynamics by suggesting and examining several Brownian functionals associated with bubble lifetime and reactivity. Bubble dynamics is described as an overdamped random walk in the number of broken base pairs. The walk takes place on the Poland-Scheraga free-energy landsca...
|
PMID: 21517523
PDF is available here.
PDF is available here.
Abstract
We use a lattice Boltzmann based Brownian dynamics simulation to investigate the dependence of DNA thermophoresis on its interaction with dissolved salts. We find the thermal diffusion coefficient D_{T} depends on the molecule size, in contrast with previous simulations without electrostatics. The m...
|
PMID: 21517533
PDF is available here.
PDF is available here.
Abstract
We find that at some concentration ratios the bilayers separate spatially into regions of higher and lower chain order coinciding with areas enriched with PSM and POPC, respectively. To examine the effect of the asymmetric chain structure of POPC on bilayer lateral inhomogeneity, we consider POPC-li...
|
PMID: 21517541
PDF is available here.
PDF is available here.
Abstract
We study the response of one-dimensional diffusive systems, consisting of particles interacting via symmetric or asymmetric exclusion, to time-periodic driving from two reservoirs coupled to the ends. The dynamical response of the system can be characterized in terms of the structure factor. We find...
|
PMID: 21517462
PDF is available here.
PDF is available here.
Abstract
We investigate the properties of crystalline phantom membranes, at the crumpling transition and in the flat phase, using a nonperturbative renormalization group approach. We avoid a derivative expansion of the effective average action and instead analyze the full momentum dependence of the elastic c...
|
PMID: 21517484
PDF is available here.
PDF is available here.
Abstract
We studied the ionic conductance through Al_{2}O_{3} nanopore transistors to probe the surface charge density and its dependence on the applied gate field. The observed conductance modulations are entirely attributable to the electrostatic field effect, and their dependence on pH, ionic strength, an...
|
PMID: 21517487
PDF is available here.
PDF is available here.
Abstract
We present a new formulation of the jamming phase diagram for a class of glass-forming fluids consisting of spheres interacting via finite-ranged repulsions at temperature T, packing fraction ϕ or pressure p, and applied shear stress Σ. We argue that the natural choice of axes for the phase diagra...
|
PMID: 21517503
PDF is available here.
PDF is available here.
Chemosphere (82)10 2011
Abstract
Our batch and column results indicate that microbial EPS may have a pronounced effect on Cr(III) sorption and transport behavior depending on system conditions (e.g., pH, type of EPS). While EPS had no effect on Cr(III) sorption at pH<5, it led to a significant decrease in Cr(III) sorption under sli...
|
PMID: 21094978
PDF is available here.
PDF is available here.
Abstract
We demonstrate the technique in dye infusion experiments that provide cylindrical and spherical distributions when infusing with porous membrane and conventional single-port catheters, respectively. This optical method incorporates important parameters, such as optimum camera exposure, captured came...
|
PMID: 21342811
PDF is available here.
PDF is available here.
Abstract
We expect that such a novel 2D-CE system would provide a promising tool for protein separation with high throughput and high peak capacity.
Copyright © 2011 Elsevier B.V. All rights reserved....
|
PMID: 21397573
PDF is available here.
PDF is available here.
Abstract
Birch reduction of few-layer graphene samples gives rise to hydrogenated samples containing up to 5 wt % of hydrogen. Spectroscopic studies reveal the presence of sp(3) C-H bonds in the hydrogenated graphenes. They, however, decompose readily on heating to 500 °C or on irradiation with UV or lase...
|
PMID: 21282617
PDF is available here.
PDF is available here.
Nano Letters (11)2 2011
Abstract
We present an experimentally validated model of the nanomechanics of a collagen microfibril that incorporates the full biochemical details of the amino acid sequence of constituting molecules and the nanoscale molecular arrangement. We demonstrate by direct mechanical testing that hydrated (wet) col...
|
PMID: 21207932
PDF is available here.
PDF is available here.
Abstract
Our proposed assignment differs in many instances from that previously reported in the literature. The electronic structure of the frontier Dyson orbitals shows that the IE and EA values of the benzodiazepines can be modulated by substitution at the benzene rings. Hardness values, evaluated as (IE -...
|
PMID: 20446010
PDF is available here.
PDF is available here.
Abstract
We focused our strategy on the allosteric inhibitors capable of targeting the NS2B-NS3pro interface rather than the NS3pro active site. Using virtual ligand screening of the diverse, ∼275,000-compound library and the catalytic domain of the two-component West Nile virus (WNV) NS2B-NS3pro as a rece...
|
PMID: 21050032
PDF is available here.
PDF is available here.
Biopolymers (95)4 2011
Abstract
A water soluble acidic heteropolysaccharide named WAF was isolated from Auricularia auricula-judae by extracting with 0.9% NaCl solution. By using gas chromatography, gas chromatography-mass spectrometry, and NMR, its chemical structure was determined to be composed of a backbone of α-(1→3)-linked...
|
PMID: 21280017
PDF is available here.
PDF is available here.
Abstract
This Honorary Note is dedicated to the 65th birthday of Valentin Fainerman and summarizes some of his contributions to the field of interfacial dynamics. First of all, he made the maximum bubble pressure tensiometry the most frequently used methodology in the short time range of surfactant adsorption...
|
PMID: 21315318
PDF is available here.
PDF is available here.
Biochimica et Biophysica Acta (1808)4 2011
Abstract
We here use FRET between native daptomycin and an NBD-labeled daptomycin derivative to show that such oligomerization indeed occurs. The oligomers are observed in the presence of calcium ions on membrane vesicles isolated from Bacillus subtilis, as well as on model membranes containing the negativel...
|
PMID: 21223947
PDF is available here.
PDF is available here.
Abstract
We introduced the concept of cycle flux to derive exact solutions of experimental observables from the permeation model. There are multiple cyclic paths on the model, and random transitions complete the cycles. The rate of cycle completion is called the cycle flux. The net flux is generated by a com...
|
PMID: 21304994
PDF is available here.
PDF is available here.
Abstract
Three spectrophotometric methods, based on a spectral analysis, are proposed for quantification of ranitidine hydrochloride (RHCl) in the presence of its decomposition product (R-ox) without isolation from the matrix. One of them is a zero-crossing derivative-spectrophotometry. A value of the first d...
|
PMID: 21485289
PDF is available here.
PDF is available here.
Abstract
The objective of present investigation was to evaluate the entrapment efficiency of the anti-HIV drug, zidovudine, using two Eudragit polymers of different permeability characteristics and to study the effect of this entrapment on the drug release properties. In order to increase the entrapment effic...
|
PMID: 21648196
PDF is available here.
PDF is available here.
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...
|
PMID: 21648197
PDF is available here.
PDF is available here.