In this short paper we present a GPU code for MD simulations of large membrane regions in the NVT and NVE ensembles with explicit solvent. We give an overview of the code and present preliminary performance results. Keywords-Algorithms; Performance; Ewald Summation; PME; Reaction Force Field Method

For G a closed subgroup of S∞, we provide a precise combinatorial characterization of when the universal minimal flow M(G) is metrizable. In particular, each such instance fits into the framework of metrizable flows developed in [KPT] and [NVT]; as a consequence, each G with metrizable universal minimal flow has the generic point property, i.e. every minimal G-flow has a point whose orbit is co...

1 ESR Electron Spin Resonance NMR Nuclear Magnetic Resonance MD Molecular Dynamics DPPC dipalmitoylphosphatidylcholine DPPS dipalmitoylphosphatidylserine DMPC dimyristoylphosphatidylcholine DLPE dilaureoylphosphatidylethanolamine POPC dalmitoyloleoylphosphatidylcholine NPT constant number of particles, pressure and temperature NVT constant number of particles, volume and temperature NT constant...

31.1 Silicon Photonics Fundamentals 31.1.1 A historical perspective 30.1.2 Silicon waveguide 30.2 Coupling Light to Silicon Waveguides 30.2.1 Problem of external coupling 30.2.2 Nonvertical taper (NVT) 30.2.3 Grating coupler 30.2.4 Nanotaper 30.3 Resonant Structures 30.3.1 Principle of directional coupling 30.3.2 Mach-Zehnder interferometers 30.3.3 Ring Resonators 30.4 Modulation of Optical Sig...

BACKGROUND Periodic cycles in the serotype-specific incidence of invasive pneumococcal disease have been described but less is known in carriage. METHODS We analyzed serotype carriage prevalence among children 0-6 years old over a 15-year period that included pre-PCV7 data and a decade of PCV7 use. Mixed generalized additive models were used to study periodic cycles and how PCV7 impacted on t...

Background: Invasive and non-invasive tests have been used to identify the risk of ventricular tachycardia (VT) in patients with chagas’ cardiomyopathy (CCM). Cardiac magnetic resonance imaging (CMRI) using the delayed enhancement (DE) technique can be useful to select patients with global or segmentary ventricular dysfunction, with high degree of fibrosis and at higher risk for clinical VT. Ob...

Fluid properties of five binary mixtures relevant to shale gas and light tight oil in confined nano-channels are studied. Canonical (NVT) Monte Carlo simulations are used to determine internal energies of departure of pure fluids using the RASPA software system (Dubbeldam et al., 2015). The linear mixing rule proposed by Lucia et al. (2012) is used to determine internal energies of departure fo...