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《Indagationes Mathematicae》2021,32(6):1229-1239
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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
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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
7.
An Improved Gradient Projection-based Decomposition Technique for Support Vector Machines 总被引:2,自引:0,他引:2
Luca Zanni 《Computational Management Science》2006,3(2):131-145
In this paper we propose some improvements to a recent decomposition technique for the large quadratic program arising in
training support vector machines. As standard decomposition approaches, the technique we consider is based on the idea to
optimize, at each iteration, a subset of the variables through the solution of a quadratic programming subproblem. The innovative
features of this approach consist in using a very effective gradient projection method for the inner subproblems and a special
rule for selecting the variables to be optimized at each step. These features allow to obtain promising performance by decomposing
the problem into few large subproblems instead of many small subproblems as usually done by other decomposition schemes. We
improve this technique by introducing a new inner solver and a simple strategy for reducing the computational cost of each
iteration. We evaluate the effectiveness of these improvements by solving large-scale benchmark problems and by comparison
with a widely used decomposition package. 相似文献
8.
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
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In this paper we consider an initial boundary value problem for a reaction-diffusion equation under nonlinear and nonlocal Robin type boundary condition. Assuming the existence of an ordered pair of upper and lower solutions we establish a generalized quasilinearization method for the problem under consideration whose characteristic feature consists in the construction of monotone sequences converging to the unique solution within the interval of upper and lower solutions, and whose convergence rate is quadratic. Thus this method provides an efficient iteration technique that produces not only improved approximations due to the monotonicity of its iterates, but yields also a measure of the convergence rate. 相似文献
10.
《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