The energetics, structure and physical properties of tetragonal and orthorhombic SiS2 were calculated by periodic density functional theory (DFT) calculations, using both localized orbital and projected augmented wave basis-sets.
To establish a baseline performance, we carried out CS-Rosetta calculations guided by chemical shifts alone15, as well as reference CYANA calculations using both input NOE datasets (HCNH+HCCH).
The design of the upgraded spectrometer beam-line has been supported by extensive radiation (neutron and photon) transport calculations using both large volume and point radiation sources.
A neutronics experiment performed at the Frascati Neutron Generator (FNG) on a mock-up of the Helium-Cooled Pebble Bed (HCPB) breeder test blanket module (TBM) has been analysed on the basis of neutron transport, sensitivity and uncertainty calculations using both deterministic and probabilistic computational methods.
The beamformers are followed by model-based likelihood calculations, using both the acoustic event model and the speech model, to obtain two likelihood ratios, whose combination gives a final score per array.
The upper part presents the 12 time series used for our calculations using both proxies: proxy-MGS-1, 6 time series of 125 days (blue); proxy-MGS-2, 2 time series of 210 days (red); proxy-ACE, 4 time series of 200 days.
When using the amide NOEs alone together with either automated or supervised resonance assignments, CYANA does not yield converged models, while autoNOE-Rosetta can still deliver models showing the correct protein fold, albeit with reduced convergence relative to calculations performed using both input peak lists, as shown in detail for aLP (Fig. 3) and as outlined for all other targets (Table 1).
The general, algebraic framework allows for the calculation of gradients using both the Direct and Adjoint derivative methods.
The additional calculations by MOPAC using both active and inactive ligands enabled us to choose threshold enthalpy value, which makes it possible to separate the compounds potentially active.
In general the heat loss calculations are made using both energy and exergy analysis methods.
