This is the final paper in a series that introduces geodesic molecular dynamics at constant potential energy. This dynamics is entitled NVU dynamics in analogy to standard energy-conserving Newtonian NVE dynamics. In the first two papers [T. S. Ingebrigtsen, S. Toxvaerd, O. J. Heilmann, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 135, 104101 (2011); T. S. Ingebrigtsen, S. Toxvaerd, T. B. Sch...

Equilibrium and Transport Properties of Primary, Secondary and Tertiary Amines by Molecular Simulation — Using molecular simulation techniques such as Monte-Carlo (MC) and molecular dynamics (MD), we present several simulation results of thermodynamic and transport properties for primary, secondary and tertiary amines. These calculations are based on a recently proposed force field for amines t...

BACKGROUND Pneumococcal infections cause major morbidity and mortality in developing countries. We report the epidemiology of S. pneumoniae carriage in a developing region, the Gaza strip, and evaluate the theoretical coverage of carriage strains by pneumococcal conjugate vaccines (PCVs). METHODOLOGY In 2009 we conducted a cross-sectional survey of S. pneumoniae carriage in healthy children a...

Abstract Wet dust removal is one of the main technical measures in coal control, and wetting key factor to determine effect wet removal. In order explore micro-wetting process dust, this paper uses molecular dynamics simulation study different conditions. The was carried out under ensemble, thermodynamic states as well relaxation pretreatment methods, then H 2 O layer each were quantitatively a...