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1.
《Indagationes Mathematicae》2021,32(6):1229-1239
2.
Most notable Kinetoplastids are of the genus Trypanosoma and Leishmania, affecting several millions of humans in Africa and Latin America. Current therapeutic options are limited by several drawbacks, hence the need to develop more efficacious inhibitors. An investigation to decipher the mechanism behind greater inhibitory potency of a chroman-4-one derivative (compound 1) in Trypanosoma brucei pteridine reductase 1 (TbPTR1) and Leishmania major pteridine reductase 1 (LmPTR1) was performed. Estimation of ΔGbind revealed that compound 1 had a greater binding affinity in TbPTR1 with a ΔGbind value of −49.0507 Kcal/mol than −29.2292 Kcal/mol in LmPTR1. The ΔGbind in TbPTR1 were predominantly contributed by “strong” electrostatic energy compared to the “weak” van der Waals in LmPTR1. In addition to this, the NADPH cofactor contributed significantly to the total energy of TbPTR1. A characteristic weak aromatic π interaction common in PTR1 was more prominent in TbPTR1 than LmPTR1. The consistent occurrence of high-affinity conventional hydrogen bond interactions as well as a steady interaction of crucial active site residues like Arg14/Arg17, Ser95/Ser111, Phe97/Phe113 in TbPTR1/LmPTR1 with chroman-4-one moiety equally revealed the important role the moiety played in the activity of compound 1. Overall, the structural and conformational analysis of the active site residues in TbPTR1 revealed them to be more rigid than LmPTR1. This could be the mechanism of interaction TbPTR1 employs in exerting a greater potency than LmPTR1. These findings will further give insight that will be assistive in modifying compound 1 for better potency and the design of novel inhibitors of PTR1. 相似文献
3.
Tatiana Monaretto Andre Souza Tiago Bueno Moraes Victor Bertucci-Neto Corinne Rondeau-Mouro Luiz Alberto Colnago 《Magnetic resonance in chemistry : MRC》2019,57(9):616-625
The traditional way to enhance signal-to-noise ratio (SNR) of nuclear magnetic resonance (NMR) signals is to increase the number of scans. However, this procedure increases the measuring time that can be prohibitive for some applications. Therefore, we have tested the use of several post-acquisition digital filters to enhance SNR up to one order of magnitude in time domain NMR (TD-NMR) relaxation measurements. The procedures were studied using continuous wave free precession (CWFP-T1) signals, acquired with very low flip angles that contain six times more noise than the Carr–Purcell–Meiboom–Gill (CPMG) signal of the same sample and experimental time. Linear (LI) and logarithmic (LO) data compression, low-pass infinity impulse response (LP), Savitzky–Golay (SG), and wavelet transform (WA) post-acquisition filters enhanced the SNR of the CWFP-T1 signals by at least six times. The best filters were LO, SG, and WA that have high enhancement in SNR without significant distortions in the ILT relaxation distribution data. Therefore, it was demonstrated that these post-acquisition digital filters could be a useful way to denoise CWFP-T1, as well as CPMG noisy signals, and consequently reducing the experimental time. It was also demonstrated that filtered CWFP-T1 method has the potential to be a rapid and nondestructive method to measure fat content in beef and certainly in other meat samples. 相似文献
4.
An M/G/1 retrial queueing system with additional phase of service and possible preemptive resume service discipline is considered. For an arbitrarily distributed retrial time distribution, the necessary and sufficient condition for the system stability is obtained, assuming that only the customer at the head of the orbit has priority access to the server. The steady-state distributions of the server state and the number of customers in the orbit are obtained along with other performance measures. The effects of various parameters on the system performance are analysed numerically. A general decomposition law for this retrial queueing system is established. 相似文献
5.
In this paper we consider a wavelet algorithm for the piecewise constant collocation method applied to the boundary element solution of a first kind integral equation arising in acoustic scattering. The conventional stiffness matrix is transformed into the corresponding matrix with respect to wavelet bases, and it is approximated by a compressed matrix. Finally, the stiffness matrix is multiplied by diagonal preconditioners such that the resulting matrix of the system of linear equations is well conditioned and sparse. Using this matrix, the boundary integral equation can be solved effectively. 相似文献
6.
Mariano J. Valderrama 《商业与工业应用随机模型》1991,7(1):93-106
Alternative procedures for representing a stochastic signal as a denumerable series with uncorrelated terms are developed. The study includes considerations about parametric rescaling and its repercussions on the orthogonal expansion, as well as numerical techniques for approaching such an expansion. In addition, applications to the Gaussian characterization of stochastic signals, filtering and stochastic modelling are treated. 相似文献
7.
《组合设计杂志》2002,10(5):283-293
An Orthogonal Double Cover (ODC) of the complete graph Kn by an almost‐hamiltonian cycle is a decomposition of 2Kn into cycles of length n?1 such that the intersection of any two of them is exactly one edge. We introduce a new class of such decompositions. If n is a prime, the special structure of such a decomposition allows to expand it to an ODC of Kn+1 by an almost‐hamiltonian cycle. This yields the existence of an ODC of Kp+1 by an almost‐hamiltonian cycle for primes p of order 3 mod 4 and its eventual existence for arbitrary primes p. © 2002 Wiley Periodicals, Inc. J Combin Designs 10: 283–293, 2002; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/jcd.10011 相似文献
8.
This paper gives some global and uniform convergence estimates for a class of subspace correction (based on space decomposition) iterative methods applied to some unconstrained convex optimization problems. Some multigrid and domain decomposition methods are also discussed as special examples for solving some nonlinear elliptic boundary value problems.
9.
本文首先将文[1]中的BLD映射推广为弱(L1,L2)-BLD映射,并证明了如下正则性结果:存在两个可积指数 P1=P1(n,L1,L2)<n<q1=q1(n,L1,L2),使得对任意弱(L1,L2)-BLD映射f∈(Ω,Rn),都有f∈(Ω,Rn),即f为(L1,L2)-BLD映射. 相似文献
10.
M. Castagnino R. Id Betan R. Laura 《International Journal of Theoretical Physics》2003,42(10):2423-2439
By extending the notion of mixed states to functionals acting on the space of observables with diagonal singularity we obtain a well-defined complex spectral decomposition of the time evolution for a quantum decaying system. In this formalism, generalized Gamow states are obtained with well-defined physical properties. 相似文献