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First we explore accuracy of rigid non- polarizable water models with 3, 4 and 5 point charges. The model parameters are given in Table 2 . Three sets of n -point ( n = 3, 4, 5) rigid water models ...
of the analytes: (a) sorbent—ODS, eluent—acetonitrile:water 2 :3 and (b) sorbent—PGC, eluent—acetonitrile:water 2 :3. Figure 12 . View largeDownload slide Dependencies of logarithm of retention factors on dipole ...
the early 1980s [7–9]. Anion–π interaction has also come to be greatly appreciated since the early 2000s [10– 12 ]. With recent advances in experiments [13–25], a robust and accurate theoretical treatment ...
calculation of polarizability for proteins would require the prohibitively expensive solution of molecular dynamics equations for clusters of more than 10 000 C, O, N atoms [25]. It must be emphasized ...
the discrete electric-field update for non-dispersive media, defined by σ∞ = σ0, where both eqs (8) and (9) reduce to j(t) = σe(t), leading to (Commer & Newman 2004) \begin{equation} \mathbf {e}^{ n +1}=\frac{ 2 ...
(44) to model the dApdA molecule and the water component of the solvent, respectively. While these models were not specifically parameterized to achieve accurate CD calculations of the dApdA ...
. Optimization energy, polarizability and dipole moment of compound A01 and A02. https://doi.org/10.1371/journal.pone.0292455.t002 In this study, we analyzed the properties of two compounds, A01 and A02, which ...
)]} \large\Big\} \psi _i (r) = \varepsilon _i \psi _i (r). \end{eqnarray} (1) Here R is the nuclear position, ZR is the nuclear charge, and |$\rho (r) = \sum\nolimits_{i = 1, N } {|\psi _i } (r)|^ 2 ...
use as a functional diagnostic imaging technique to accurately measure the in vivo distribution of a range of different radiopharmaceuticals. The most commonly used F-18 fluoro- 2 -deoxy-d-glucose (FDG ...
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