Computer Simulation (Latest Articles)

Latest indexed articles for 'Computer Simulation'

Articles 141 to 150 of 200:

A model for the generation of localized transient [Na+] elevations in vascular smooth muscle.

Sep 2009 We present a stochastic computational model to study the mechanism of signaling between a source and a target ionic transporter, both localized on the plasma membrane (PM). In general this requires a nanometer-scale cytoplasmic space, or nanodomain, ...
rec_pub_19733153-a-model-generation-localized-transient-na-elevations-vascular-smooth.htm

Modelling the progression of pandemic influenza A (H1N1) in Vietnam and the opportunities for reassortment with other influenza viruses.

Sep 2009 BACKGROUND: A novel variant of influenza A (H1N1) is causing a pandemic and, although the illness is usually mild, there are concerns that its virulence could change through reassortment with other influenza viruses. This is of greater concern in ...
rec_pub_19728864-modelling-progression-pandemic-influenza-h1n1-vietnam-opportunities.htm

Mechanism of scavenging action of N-acetylcysteine for the OH radical: a quantum computational study.

Sep 2009 N-Acetylcysteine, a precursor of glutathione, is an effective antioxidant present in biological systems. The mechanism of scavenging action of N-acetylcysteine for the OH radical was studied theoretically. For this purpose, reactions of the OH ...
rec_pub_19768848-mechanism-scavenging-action-n-acetylcysteine-oh-radical-quantum.htm

Quasi-static self-quenching of Trp-X and X-Trp dipeptides in water: ultrafast fluorescence decay.

Sep 2009 Time-resolved fluorescence decay profiles of N-acetyl-l-tryptophanamide (NATA) and tryptophan (Trp) dipeptides of the form Trp-X and X-Trp, where X is another aminoacyl residue, have been investigated using an ultraviolet upconversion spectrophoto ...
rec_pub_19708715-quasi-static-self-quenching-trp-x-x-trp-dipeptides-water-ultrafast.htm

Solvation dynamics of the fluorescent probe PRODAN in heterogeneous environments: contributions from the locally excited and charge-transferred states.

Sep 2009 The coexistence of different excited states with different properties of the same chromophores could have significant consequences for the accurate characterization of solvation dynamics in a heterogeneous environment, such as a protein. The purpose ...
rec_pub_19708713-solvation-dynamics-fluorescent-probe-prodan-heterogeneous.htm

Side chain interactions can impede amyloid fibril growth: replica exchange simulations of Abeta peptide mutant.

Sep 2009 Using replica exchange molecular dynamics, we study the effect of Asp23Tyr mutation on Abeta(10-40) fibril growth. The effect of this mutation is revealed through the computation of free energy landscapes, the distributions of peptide-fibril ...
rec_pub_19708712-side-chain-interactions-impede-amyloid-fibril-growth-replica-exchange.htm

Logic networks based on immunorecognition processes.

Sep 2009 The biochemical system logically processing biochemical signals using immune-specific and biocatalytic reactions was designed, and the generated output signals were analyzed by AFM and optical means. Different patterns of immune signals resulted in ...
rec_pub_19663516-logic-networks-based-immunorecognition-processes.htm

Trans-cis switching mechanisms in proline analogues and their relevance for the gating of the 5-HT3 receptor.

Sep 2009 Trans-cis isomerization of a proline peptide bond is a potential mechanism to open the channel of the 5-HT(3) receptor. Here, we have used the metadynamics method to theoretically explore such a mechanism. We have determined the free energy surfaces ...
rec_pub_19663504-trans-cis-switching-mechanisms-proline-analogues-relevance-gating-5.htm

Permeability of small molecules through a lipid bilayer: a multiscale simulation study.

Sep 2009 The transmembrane permeation of eight small (molecular weight <100) organic molecules across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation. The bilayer and hydrating water are represented by simplified, efficient ...
rec_pub_19663489-permeability-small-molecules-lipid-bilayer-multiscale-simulation-study.htm

Sensitivity of 2D IR spectra to peptide helicity: a concerted experimental and simulation study of an octapeptide.

Sep 2009 We have investigated the sensitivity of two-dimensional infrared (2D IR) spectroscopy to peptide helicity with an experimental and theoretical study of Z-[l-(alphaMe)Val](8)-OtBu in CDCl(3). 2D IR experiments were carried out in the amide-I region ...
rec_pub_19496555-sensitivity-2d-ir-spectra-peptide-helicity-concerted-experimental.htm

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