group rotations
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2021 ◽  
pp. 1-12
Author(s):  
Halimeh Rajabzadeh ◽  
Ayla Sharafat ◽  
Maryam Abbasi ◽  
Maryam Eslami Gharaati ◽  
Iraj Alipourfard

Favipiravir (Fav) has become a well-known drug for medication of patients by appearance of COVID-19. Heterocyclic structure and connected peptide group could make changes for Fav yielding different features from those required features. Therefore, it is indeed a challenging task to prepare a Fav compound with specific features of desired function. In this work, existence of eight Fav structures by tautomeric formations and peptide group rotations were obtained using density functional theory (DFT) optimization calculations. Gas phase, octanol solution, and water solution were employed to show impact of solution on features of Fav besides obtaining partition coefficients (LogP) for Fav compounds. Significant impacts of solutions were seen on features of Fav with the obtained LogP order: Fav-7 >  Fav-8 >  Fav-4 >  Fav-3 >  Fav-2 >  Fav-5 >  Fav-1 >  Fav-6. As a consequence, internal changes yielded significant impacts on features of Fav affirming its carful medication of COVID-19 patients.


2020 ◽  
Author(s):  
Yoh Matsuki ◽  
Tomoaki Sugishita ◽  
Toshimichi Fujiwara

Conventional dynamic-nuclear-polarization (DNP) technique at T ~100 K can enhance sensitivity of magic-angle spinning (MAS) NMR over 100-fold for standard samples containing urea/proline at high-field conditions, B0= 9.4–16.4 T. In the scene of real applications, however, the achievable enhancement is often much lower than for urea/proline due to faster 1H relaxation (T1H) promoted by molecular-segmental fluctuations and methyl-group rotations active even at low temperatures, hindering an efficient polarization diffusion within the system. Here, we show at 16.4 T that ultra-low temperature (T≪100 K) provides a general way to improve the DNP efficiency for such diffusion-limited systems as we demonstrate on microcrystalline sample of a tripeptide N-f-MLF-OH. In a further step, the hyperpolarization localized at the crystal surface enabled “surface-only” spectroscopy eliminating background signals from the crystal core. The surface-only data, rather than the currently popular surface-enhanced data, should prove to be useful in many applications in biological and material sciences.


2020 ◽  
Author(s):  
Yoh Matsuki ◽  
Tomoaki Sugishita ◽  
Toshimichi Fujiwara

Conventional dynamic-nuclear-polarization (DNP) technique at T ~100 K can enhance sensitivity of magic-angle spinning (MAS) NMR over 100-fold for standard samples containing urea/proline at high-field conditions, B0= 9.4–16.4 T. In the scene of real applications, however, the achievable enhancement is often much lower than for urea/proline due to faster 1H relaxation (T1H) promoted by molecular-segmental fluctuations and methyl-group rotations active even at low temperatures, hindering an efficient polarization diffusion within the system. Here, we show at 16.4 T that ultra-low temperature (T≪100 K) provides a general way to improve the DNP efficiency for such diffusion-limited systems as we demonstrate on microcrystalline sample of a tripeptide N-f-MLF-OH. In a further step, the hyperpolarization localized at the crystal surface enabled “surface-only” spectroscopy eliminating background signals from the crystal core. The surface-only data, rather than the currently popular surface-enhanced data, should prove to be useful in many applications in biological and material sciences.


2015 ◽  
Vol 52 (8) ◽  
pp. 1111-1121 ◽  
Author(s):  
E.E. Alonso ◽  
S. Sauter ◽  
A. Ramon

A viaduct in a high-speed railway line experienced severe heave of its central pillars as a result of deep expansion of an anhydrite rock. Bridge pillars were founded on pile groups that experienced vertical heave displacements as well as lateral displacements and rotations. A semi-analytical solution for the response of a pile group under loading and arbitrary located soil expansion was developed, integrating fundamental solutions for the elastic half-space. The procedure was first validated and then applied to explain the recorded behaviour of the pile groups. The deep expansion was identified from independent surface heave and continuous extensometer readings. Group rotations were well predicted. Observed tensile fissures at the cap–pile contact were explained by the calculated forces and moments on the piles.


2015 ◽  
Vol 36 (7) ◽  
pp. 2107-2120
Author(s):  
ZOLTÁN BUCZOLICH ◽  
GABRIELLA KESZTHELYI

Suppose that $G$ is a compact Abelian topological group, $m$ is the Haar measure on $G$ and $f:G\rightarrow \mathbb{R}$ is a measurable function. Given $(n_{k})$, a strictly monotone increasing sequence of integers, we consider the non-conventional ergodic/Birkhoff averages $$\begin{eqnarray}M_{N}^{\unicode[STIX]{x1D6FC}}f(x)=\frac{1}{N+1}\mathop{\sum }_{k=0}^{N}f(x+n_{k}\unicode[STIX]{x1D6FC}).\end{eqnarray}$$ The $f$-rotation set is $$\begin{eqnarray}\unicode[STIX]{x1D6E4}_{f}=\{\unicode[STIX]{x1D6FC}\in G:M_{N}^{\unicode[STIX]{x1D6FC}}f(x)\text{ converges for }m\text{ almost every }x\text{ as }N\rightarrow \infty \}.\end{eqnarray}$$We prove that if $G$ is a compact locally connected Abelian group and $f:G\rightarrow \mathbb{R}$ is a measurable function then from $m(\unicode[STIX]{x1D6E4}_{f})>0$ it follows that $f\in L^{1}(G)$. A similar result is established for ordinary Birkhoff averages if $G=Z_{p}$, the group of $p$-adic integers. However, if the dual group, $\widehat{G}$, contains ‘infinitely many multiple torsion’ then such results do not hold if one considers non-conventional Birkhoff averages along ergodic sequences. What really matters in our results is the boundedness of the tail, $f(x+n_{k}\unicode[STIX]{x1D6FC})/k$, $k=1,\ldots ,$ for almost every $x$ for many $\unicode[STIX]{x1D6FC}$; hence, some of our theorems are stated by using instead of $\unicode[STIX]{x1D6E4}_{f}$ slightly larger sets, denoted by $\unicode[STIX]{x1D6E4}_{f,b}$.


2014 ◽  
Vol 35 (7) ◽  
pp. 2216-2230 ◽  
Author(s):  
FRANÇOIS PARREAU ◽  
EMMANUEL ROY

We establish a necessary and sufficient condition for a Poisson suspension to be prime. The proof is based on the Fock space structure of the $L^{2}$-space of the Poisson suspension. We give examples of explicit infinite measure-preserving systems, in particular of non-singular compact group rotations that give rise to prime Poisson suspensions. We also compare some properties of so far known prime transformations with those of our examples, showing that these examples are new.


2013 ◽  
Vol 15 (36) ◽  
pp. 15214 ◽  
Author(s):  
Katherine M. Sharples ◽  
Emma Carter ◽  
Colan E. Hughes ◽  
Kenneth D. M. Harris ◽  
James A. Platts ◽  
...  

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