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2009 NOV 24 ... for the granular gas obtained by the direct simulation Monte Carlo method, and by molecular dynamics simulations," wrote F.V. Reyes and colleagues, University of Extremadura.The ...
2009 NOV 23 ... with either cylindrical or faceted surface morphologies was studied by classical molecular dynamics simulations. We demonstrate that maximum strength and steep size effects from the twin boundary ...
2009 NOV 24 ... According to a study from Tlaxcala, Mexico, "Non-equilibrium moleculardynamics are used to generate the flow of polymer solutions, specifically of Boger ... are solved using a multiple time-scale algorithm extended to non-equilibrium situations. Simulations are performed at constant temperature using Nose-Hoover dynamics. At simulation ...
2009 NOV 23 ... formation of nanostructures in the absence of other surfactants. The results of all-atom molecular dynamics simulations indeed show that protonated drug molecules behave as surfactants at the water/aggregate ...
2009 NOV 24 ... concluded: "This mechanism is different from the previously observed mechanism in molecular dynamics simulations."Durandurdu and colleagues published their study in the Journal of Physics ...
2009 NOV 23 ... envelope. They have been targeted for more than half a century by extensively derived molecular scaffolds of penicillins and cephalosporins," researchers in Grenoble, France report. ... For additional information, contact A. Thomas, UJF, CNRS, CEA, Laboratory Dynamics Molecular, Institute Biology Structural Jean Pierre Ebel, 41 Rue Jules Horowitz, F-38027 ... calculations involved ligand-based pharmacophore mapping studies and molecular docking simulations in a homology model of spPBP2x from the highly resistant strain 5204. A total of 160 ...
2009 NOV 24 ... relevant to initiating reactions immediately behind the shock wavefront in energetic molecular crystals. The solidstate environment specifies the initial orientations of colliding ... According to recent research from the United States, "Born-Oppenheimer direct dynamics classical trajectory simulations of biomolecular collisions of PETN molecules have been ...
2009 NOV 23 ... expected to provide a more efficient water purification device.""Using molecular dynamics simulations it is shown that a (5, 5) boron nitride nanotube embedded in a silicon nitride membrane ...
2009 NOV 23 ... Tsai and colleagues published their study in the Journal of Molecular Biology (Coupling Molecular Dynamics Simulations with Experiments for the Rational Design of Indolicidin-Analogous Antimicrobial ...
2009 NOV 27 ... optimized equilibrium geometries for ground and excited states as well as on ab initio molecular dynamics simulations," investigators in Lausanne, Switzerland report."While CC2 and DFT both ...
2009 NOV 23 ... of detergent, is still not understood. We have performed two extended replica-exchange molecular dynamics simulations to obtain a detailed representation of the native state at two protonation states ...
2009 NOV 26 ... CAUSE MATERIALS TO FAIL Physicists use SPaSM computer code to conduct multibillion-atom molecular dynamics simulations of materials as extreme shock-wave stresses break the materials into pieces, for the ...
2009 NOV 23 ... as the substrate at saturating concentrations, consistent with predictions from molecular dynamics simulations," wrote A.P. Bussink and colleagues, University of Amsterdam. The ...
2009 NOV 24 ... measure of transfer entropy is used to extract the causality of correlated motions from molecular dynamics simulations. For each pair of correlated residues, the method quantifies which residue drives the ...
2009 NOV 23 ... (A beta 25-35) on a single-walled carbon nanotube (SWNT) surface using fully atomic molecular dynamics simulations (MD) in explicit solvent. The initial configurations of the A beta 25-35 peptides ...
2009 NOV 23 ... nanotubes (SWCNTs). Nonlocal length is calibrated carefully for SWCNTs in reference to moleculardynamics (MD) simulations through analysis of nonlocal length effects on the frequencies ...
2009 NOV 23 ... According to recent research published in the journal Molecular Pharmaceutics, "A combination of moleculardynamics (MD) simulations and docking ...
2009 NOV 23 ... "The behavior of the apo-monomer fALS-associated mutant protein A4V was explored using molecular-dynamicssimulations to elucidate characteristic structural changes to the protein that ...
