we took the surrounding solvent into consideration. Protein solvation is believed to have a strong impact on conformation and dynamics, in particular for membrane-embedded proteins46. Solvation effects were computed by solving the Poisson-Boltzmann equation in the framework of the polarizable continuum m...
The computed rate constants at the M06-2X (A) and CBS-QB3 (B) methods are fitted in the non-Arrhenius rate equation and depicted in Fig.4. The following expressions are extracted in the 300–3000 K temperature range. $$k_{1A} = 3.69 \times 10^{ - 14} \left( \frac{T}{300} ...
Plot (A)—predicted saturation of binding sites for the different binding affinities considered; Plots (B,C)—best fit of Equation (6) to the saturation of binding sites observed (note the logarithmic scale in plot (B) and linear scale in plot (C)). The dissociation constants obtained from...
(53). The dissociation constant (KD) can be estimated from the changes in chemical shifts of the 15N-labeled protein (P) caused by the addition of the unlabeled binding partner (L), by fitting the chemical shift changes to the following equation for a two-state model in fast exchange,(Eq...
The distance between a point in space, i.e., a cation candidate for a cation-π interaction and the indole (see below), is defined relative to the indole plane as a projection of the distance vector d onto the indole plane, yielding the projected distance r and the height h, the ...
Here σ and ε are the inter-particle zero potential distance and the depth of the potential well, respectively, x i , y i , z i , and r i are the relative distances between the atoms (or charges) and the gas molecule, and α is the gas polarizability. IMoS and MOBCAL can take...
High fidelity modeling of thermal relaxation and dissociation of oxygen A master equation study of vibrational relaxation and dissociation of oxygen is conducted using state-specific O2–O transition rates, generated by extensi... DA Andrienko,ID Boyd - 《Physics of Fluids》 被引量: 8发表: 2015年...
since its strength is directly proportional to the inverse of the distance between them. The interaction will thus be observable already at large separations. Coulomb's law describes ion-ion interactions rather accurately. It is necessary, however, to keep in mind that the equation assumes that th...
Cheng HC: The influence of cooperativity on the determination of dissociation constants: examination of the Cheng-Prusoff equation, the Scatchard analysis, the Schild analysis and related power equations. Pharmacol Res 2004, 50(1):21–40. 10.1016/j.phrs.2003.11.007 CAS PubMed Google Scholar Che...
The distance of all of the experimental conditions (neutral, partial) for the hypothesis RDM was calculated using ‘1 - Pearson Correlation’64,65. The RDM was rescaled to dissimilarity values between 0 and 1 while considering shared ranks (equal ranks stayed equal) (Fig. 2b). The same ...