The shortcomings encountered in the CLOPPA-PM3-RPA coupling constant calculations shown in part I of this work are analyzed. These are: (i) the Hartree–Fock quasi-instabilities of the non-singlet type in PM3 wavefunctions; and (ii) the erroneous PM3-derived description of the hybridization ...
To enable the RD measurements, we used organic synthesis (see “Methods”) to incorporate m6A13C labeled at the base C2 and C8, or methyl C10 carbons (Supplementary Fig.1) into ssGGACU. We then performed NMR chemical exchange saturation transfer (CEST)29,30,31and off-resonance spin relaxati...
We next asked how it is possible that long-lived misfolded proteins are able to bypass the post-translational cellular chaperone machinery. To address this question we used coarse-grained Langevin dynamics to calculate the dissociation constant between the chaperone GroEL and three distinct conformational...
To calculate the amount of chloride physically bound in C-A-S-H, one needs to determine the C-A-S-H content, which can be very challenging in blended cement systems without relying on complex hypotheses (e.g., the amount of water in the C-A-S-H, the incorporation of guest ions, ...
NMRSpin–spin coupling constantPhosphorus–hydrogen compoundsThe Minnesota density functionals may be considered as the widely adopted of the developed functionals between the years 2005 and 2017. In this work, we present a systematic benchmark study on the acc...
However, it was not possible to fit the data and calculate the kinetic rate constants and binding affinities for 9029. Both antibodies showed a slow dissociation of monomers, as evidenced by the fact that the dissociation portion of the sensorgrams (after 120 s) returns slowly to the baseline...
All simulations used (i) a dielectric constant of 1.0, (ii) the Berendsen coupling algorithm [23], (iii) the Particle Mesh Ewald method to calculate electrostatic interactions of two atoms at a separation of >8 Å [24], (iv)Δt = 1.00 fs of the standard-mass time [18], (v) the...
NMR; MRI; nested probes; Radio Frequency coil; magnetic coupling; mutual inductance; wireless power transfer1. Introduction Modern nuclear Magnetic Resonance Imaging (MRI) [1] has been developed since the middle of the 1980’s, essentially as clinical instruments as well as research systems ...
constant throughout the year except in February when the density of medusae was very low in the W zone; the observed coliform increase in that month could be related to meteorological phenomena and, in particular, to terrestrial runoff due to heavy rain precipitations in February. In this ...
The metabolic chain’s end purpose is ATP synthesis via oxidative phosphorylation (OXPHOS), whereby coupling oxidation to phosphorylation produces more than 95% of the ATP. During the process, highly energetic electrons from NADH and FADH2 are transferred through the five electron transport chain compl...