On average while computing arrangements with few degeneracies (on sample molecular models), it is shown that certifying the result incurs a modest factor of two with respect to calculations using a plain double arithmetic.
For, example, the lysine at position 9 which –with respect to the previous calculations– appears to interact the most with the N-terminal part, is highly disordered in both the experimental structure (with no ROEs associated with her), and the molecular dynamics-derived one.
Different standard test cases have been considered in order to estimate the speed-up of GPU computing with respect to CPU calculation.
However, DFT methods are deficient with respect to the calculation of NCIs.
A confrontation is performed with respect to the calculation according to BAEL rules, showing the influence of safety factors.
This is also an important aspect with respect to the calculation of the rotation around the vertical axis departing from quaternion values.
Molecular integral equation theory is inverted with respect to the calculation of effective potentials for a coarse-grained, reduced molecular model composed of fewer sites than the reference.
With respect to the calculation of within-class variance represented by the numerator of Eq. 9, the new CCLS method improves over CLS in the following aspects: When x i and x j are neighbors and also in the same labeled class, it is more certain that x i is similar to x j.
Both were responsible for ensuring the integrity of LBG's cost data with respect to the calculation of overhead rates that LBG charged to USAID and other agencies.
This procedure, related to association rule learning [26], is described in more detail in Bollen (2006, 2008) [22], [23] with respect to the calculation of usage-based, social-network measures of scientific impact.
