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🔍 computer simulation 📂 Chemistry 📄 Peer-Reviewed
Showing 135 results for "computer simulation" in Chemistry · Peer-Reviewed
Chemistry Peer-Reviewed PDF DOI

3D-QSAR and molecular modeling studies on 2,3-dideoxy hexenopyranosid-4-uloses as anti-tubercular agents targeting alpha-mannosidase.

 · 1970

Ligand-based and structure-based methods were applied in combination to exploit the physicochemical properties of 2,3-dideoxy hex-2-enopyranosid-4-uloses against Mycobacterium tuberculosis H37Rv. Stat…

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Chemistry Peer-Reviewed PDF DOI

Effect of LH-RH and hypothalamic extracts on 3'-5'-cyclic-AMP pituitary levels of immature and adult female rats in vivo.

 · 1970

Adult female rat hypothalamic extract and LH-RH increased the 3'-5'-cyclic-AMP (cAMP) level of immature pituitary in vivo, while immature female rat hypothalamic extract had the opposite effect. LH-RH…

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Chemistry Peer-Reviewed PDF DOI

EPR kinetic studies of superoxide radicals generated during the autoxidation of 1-methyl-4-phenyl-2,3-dihydropyridinium, a bioactivated intermediate of parkinsonian-inducing neurotoxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine.

 · 1970

1-Methyl-4-phenyl-2,3-dihydropyridinium (MPDP+), a metabolic product of the nigrostriatal toxin 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP), has been shown to generate superoxide radicals duri…

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Chemistry Peer-Reviewed PDF DOI

Measurement of sarcoplasmic reticulum Ca2+ ATPase activity using high-performance liquid chromatography.

 · 1970

The goal of this investigation was to develop an assay whereby we could measure changes in ATP, ADP, and phosphocreatine (PCr) during stimulation of the sarcoplasmic reticulum (SR) Ca2+ ATPase. After …

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Chemistry Peer-Reviewed PDF DOI

Electrophysiology of direct current stimulation of fracture healing in canine radius.

 · 1970

Electrophysiological mechanisms involved in the electrical stimulation of fracture healing remain largely unknown. The purpose of the present study was to establish relationships between osteogenetic …

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Chemistry Peer-Reviewed PDF DOI

The role of exact exchange in the description of Cu(2+)-(H(2)O)(n) (n = 1-6) complexes by means of DFT methods.

 · 1970

This paper analyses the behavior of different density functionals in the description of the most stable structures of Cu(2+)-(H(2)O)(n) complexes (n = 1-6). From n = 3 to n = 6, different coordination…

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Chemistry Peer-Reviewed PDF DOI

Probabilistic Modeling of Dietary Arsenic Exposure and Dose and Evaluation with 2003-2004 NHANES Data.

 · 1970

BACKGROUND: Dietary exposure from food to toxic inorganic arsenic (iAs) in the general U.S. population has not been well studied.OBJECTIVES: The goal of this research was to quantify dietary As exposu…

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Chemistry Peer-Reviewed PDF DOI

A semi-analytical solution for simulating contaminant transport subject to chain-decay reactions.

 · 1970

We present a set of new, semi-analytical solutions to simulate three-dimensional contaminant transport subject to first-order chain-decay reactions. The aquifer is assumed to be areally semi-infinite,…

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Chemistry Peer-Reviewed PDF DOI

Challenge of large-scale motion for residual dipolar coupling based analysis of configuration: the case of fibrosterol sulfate A.

 · 1970

Fibrosterol sulfate A is a polysulfated bis-steroid with an atypical side chain. Due to the flexibility of the linker, large-scale motions that change dramatically the shape of the entire molecule are…

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Chemistry Peer-Reviewed PDF DOI

Multistrain experiments for screening toxic substances.

 · 1970

The advantages of using homogeneous experimental groups (inbred animal strains) and of using multiple groups within an experiment, based on the power of the Mantel-Haenszel test, were investigated. A …

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Chemistry Peer-Reviewed PDF DOI

Large-Scale Membrane- and Lignin-Modified Adsorbent-Assisted Extraction and Preconcentration of Triazine Analogs and Aflatoxins.

 · 1970

The large-scale simultaneous extraction and concentration of aqueous solutions of triazine analogs, and aflatoxins, through a hydrocarbon-based membrane (e.g., polyethylene, polyethylene/polypropylene…

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Chemistry Peer-Reviewed PDF DOI

Stabilization of anthocyanin and skullcap flavone complexes--investigations with computer simulation and experimental methods.

 · 1970

We examined the stabilization of anthocyanins with flavones from the practical and theoretical perspective. The influence of addition of skullcap flavones, heating to 50 °C, and 12 day storage time (i…

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Chemistry Peer-Reviewed PDF DOI

Study of multipole contributions to the structure of water around ions in solution using the soft sticky dipole-quadrupole-octupole (SSDQO) model of water.

 · 1970

The solvation of ions in the soft sticky dipole-quadrupole-octupole (SSDQO) model for liquid water is presented here. This new potential energy function for liquid water describes water-water interact…

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Chemistry Peer-Reviewed PDF DOI

Biofunctionalized tilted Fiber Bragg Gratings for label-free immunosensing.

 · 1970

We present a study aimed at developing a label-free optical fiber biosensor for detection and quantification of biomolecules in real-time. The biosensor based on a Tilted Fiber Bragg Grating (TFBG) tr…

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Chemistry Peer-Reviewed PDF DOI

Mixed modes of surface polaritons in a PML-type magnetoelectric multiferroic with canted spins.

 · 1970

We present a theoretical discussion of surface polaritons on a ferroelectric-antiferromagnet with magnetoelectric coupling which allows the magnetic subsystem to be canted. Canting of the antiferromag…

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Chemistry Peer-Reviewed PDF DOI

Stretch-Induced Interdigitation of a Phospholipid/Cholesterol Bilayer.

 · 1970

The interdigitated gel (LâI) phase is one of the membrane phases of phospholipid molecules in which the hydrophobic tails of the phospholipid molecules penetrate the opposite leaflet of the bilayer. R…

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Chemistry Peer-Reviewed PDF DOI

Predictive visual search: Role of environmental regularities in the learning of context cues.

 · 1970

Repeatedly searching through invariant spatial arrangements in visual search displays leads to the buildup of memory about these displays (contextual-cueing effect). In the present study, we investiga…

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Chemistry Peer-Reviewed PDF DOI

Auditory arousal responses and thresholds during REM and NREM sleep of sleepwalkers and controls.

 · 1970

BACKGROUND: It has been suggested that sleepwalkers are more difficult to awaken from sleep than are controls. However, no quantified comparisons have been made between these two populations. The main…

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Chemistry Peer-Reviewed PDF DOI

Simulated flight path control of fighter pilots and novice subjects at +3 Gz in a human centrifuge.

 · 1970

BACKGROUND: We have previously shown that subjects produce exaggerated manual forces in +3 Gz. When subjects execute discrete flight path changes in a flight simulator, their performance is less stabl…

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Chemistry Peer-Reviewed PDF DOI

The positive effects of postnatal handling on defensive burying are more obvious in a situation that enlarges the potential coping responses.

 · 1970

A recent study reported few effects of postnatal handling in the defensive burying test. Since the importance of testing conditions has been emphasised in this paradigm, the lack of handling effects i…

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