We present results of molecular dynamics (MD) computer simulations of hexane (C6H14) adlayers physisorbed onto a graphite substrate for coverages in the range 0.5 < or = rho < or = 1 monolayers. The hexane molecules are simulated with explicit hydrogens, and the graphite substrate is modeled as an all-atom structure having six graphene layers. At coverages above about rho congruent with 0.9 the...

The new, belonging to the streptothricin-group antibiotics AN-201 I, II and III were found to be produced by a soil actinomycete identified as Streptomyces nojiriensis C-13. The chemical structures and the physical and spectroscopic properties of these compounds are reported here. On the basis of NMR and fast atom bombardment mass spectrometry (FAB-MS) spectra the antibiotics were identified as...

The cost eeective ABR service is suitable for transmitting bursty compressed video over ATM network. Here, we propose a Fast Buuer Fillup (FBF) scheme to run VoD over ATM network with ABR service. We develop models to determine buuer size at the client and the server for our scheme. We also develop relationships between the startup delay, the ABR service parameters, and the network congestion s...

As the major input to the basal ganglia, the striatum is innervated by a wide range of other areas. Overlapping input from these regions is speculated to influence temporal correlations among striatal ensembles. However, the network dynamics among behaviorally related neural populations in the striatum has not been extensively studied. We used large-scale neural recordings to monitor activity f...

Recently, we (Qin, S.; Zhou, H. X. J. Chem. Theory Comput.2013, 9, 4633-4643) developed the FFT-based method for Modeling Atomistic Proteins-crowder interactions, henceforth FMAP. Given its potential wide use for calculating effects of crowding on protein folding and binding free energies, here we aimed to optimize the accuracy and speed of FMAP. FMAP is based on expressing protein-crowder inte...

BACKGROUND To study the characters of high-frequency oscillations (HFOs) in the seizure onset zones (SOZ) and the nonseizure onset zones (NSOZ) in the electrocorticography (ECoG) of patients with neocortical epilepsy. METHODS Only patients with neocortical epilepsy who were seizure-free after surgery as determined with ECoG were included. We selected patients with normal magnetic resonance im...

A Cu(i)-containing room temperature ionic liquid (Cu-RTIL), prepared from CuCl and 1,3-dimethylimidazolium methylphosphite ([DMIM][MeHPO(3)]), was found to reversibly and selectively interact with propyne over propylene. Cu-RTIL exhibited 12 times higher propyne absorption capacity and 14 times higher ideal propyne/propylene selectivity than [DMIM][MeHPO(3)]. Fast atom bombardment (FAB)-mass sp...

Please cite this article in press as: R. Sivaramak The thermal dissociation of dimethyl ether has been studied with a combination of reflected shock tube experiments and ab initio dynamics simulations coupled with transition state theory based master equation calculations. The experiments use the extraordinary sensitivity provided by H-atom ARAS detection with an unreversed light source to meas...