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1.
近年来,机器学习等人工智能技术被应用于蛋白质工程,其在蛋白质结构、功能预测、催化活性等研究中具有独特优势。在未知蛋白质结构的情况下,将蛋白质序列和功能特性与机器学习相结合,基于序列-活性关系(innovative sequence-activity relationship,ISAR)算法,将蛋白质氨基酸序列数字化,用快速傅里叶变换(fast four transform,FFT)进行预处理,再进行偏最小二乘回归建模,可在数据集较少情况下拟合得到最佳模型。通过机器学习对紫色球杆菌视紫红质(gloeobacter violaceus rhodopsin,GR)的突变体蛋白质氨基酸序列与光谱最大吸收波长进行建模,获得了最佳模型。用最佳索引LEVM760106建模得到的确定系数R2 为0.944,均方误差E为11.64。用小波变换进行的预处理,其R2 虽也约为0.944,但E大于11.64,不及FFT进行的预处理。方法较好地解决了蛋白质序列与功能特性之间的数学建模问题,在蛋白质工程中可为预测更优的突变体提供支持。 相似文献
2.
Pu Duan Bo Zhi Luke Coburn Christy L. Haynes Klaus Schmidt-Rohr 《Magnetic resonance in chemistry : MRC》2020,58(11):1130-1138
The composition of fluorescent polymer nanoparticles, commonly referred to as carbon dots, synthesized by microwave-assisted reaction of citric acid and ethylenediamine was investigated by 13C, 13C{1H}, 1H─13C, 13C{14N}, and 15N solid-state nuclear magnetic resonance (NMR) experiments. 13C NMR with spectral editing provided no evidence for significant condensed aromatic or diamondoid carbon phases. 15N NMR showed that the nanoparticle matrix has been polymerized by amide and some imide formation. Five small, resolved 13C NMR peaks, including an unusual ═CH signal at 84 ppm (1H chemical shift of 5.8 ppm) and ═CN2 at 155 ppm, and two distinctive 15N NMR resonances near 80 and 160 ppm proved the presence of 5-oxo-1,2,3,5-tetrahydroimidazo[1,2-a]pyridine-7-carboxylic acid (IPCA) or its derivatives. This molecular fluorophore with conjugated double bonds, formed by a double cyclization reaction of citric acid and ethylenediamine as first shown by Y. Song, B. Yang, and coworkers in 2015, accounts for the fluorescence of the carbon dots. Cross-peaks in a 1H─13C HETCOR spectrum with brief 1H spin diffusion proved that IPCA is finely dispersed in the polyamide matrix. From quantitative 13C and 15N NMR spectra, a high concentration (18 ± 2 wt%) of IPCA in the carbon dots was determined. A pronounced gradient in 13C chemical-shift perturbations and peak widths, with the broadest lines near the COO group of IPCA, indicated at least partial transformation of the carboxylic acid of IPCA by amide or ester formation. 相似文献
3.
Ieva
Dauickait Amos S. Lawless Jennifer A. Scott Peter Jan van Leeuwen 《Numerical Linear Algebra with Applications》2020,27(5)
We consider the large sparse symmetric linear systems of equations that arise in the solution of weak constraint four‐dimensional variational data assimilation, a method of high interest for numerical weather prediction. These systems can be written as saddle point systems with a 3 × 3 block structure but block eliminations can be performed to reduce them to saddle point systems with a 2 × 2 block structure, or further to symmetric positive definite systems. In this article, we analyse how sensitive the spectra of these matrices are to the number of observations of the underlying dynamical system. We also obtain bounds on the eigenvalues of the matrices. Numerical experiments are used to confirm the theoretical analysis and bounds. 相似文献
4.
Yu. V. Brezhnev 《Theoretical and Mathematical Physics》2002,133(3):1657-1662
We construct Dubrovin equations and trace formulas for finite-band operators with trigonal curves and present some examples. 相似文献
5.
Modulo some natural generalizations to noncompact spaces, we show in this Letter that Moyal planes are nonunital spectral triples in the sense of Connes. The action functional of these triples is computed, and we obtain the expected result, i.e. the noncommutative Yang–Mills action associated with the Moyal product. In particular, we show that Moyal gauge theory naturally fits into the rigorous framework of noncommutative geometry. 相似文献
6.
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
7.
R. J. Saykally K. M. Evenson D. A. Jennings L. R. Zink A. Scalabrin 《International Journal of Infrared and Millimeter Waves》1987,8(6):653-662
Twenty new cw FIR laser lines in CD3OH, optically pumped by a CO2 laser, are reported. The frequencies of 39 of the stronger laser lines were measured relative to stabilized CO2 lasers with a fractional uncertainty, as determined by the reproducibility of the FIR frequency itself, of 2 parts in 107.Contribution of the U.S. Government, not subject to copyright. 相似文献
8.
Electron beam induced quantitative X-ray mapping has become a very useful characterisation tool for determining the elemental
distribution in materials, whether using energy dispersive spectroscopy or wavelength dispersive spectroscopy. The X-ray intensity
distributions of the elements from an X-ray map allow us to generate two dimensional and ternary scatter diagrams thus converting
spatial information into concentration dimensions, which is an important tool for displaying the spatial relationships of
elements or correlated elements (phases) in materials. To best understand how to use this tool, we need to understand the
production and features of the scatter diagram. The type of clustering observed in the scatter diagram, whether oval, linear
or spherical, can give the major and trace element distributions within phases as well as qualitative and quantitative phase
information. This paper demonstrates the generation of scatter diagrams, properties of scatter diagrams, interpretation of
scatter diagrams and the advantages of scatter diagrams through the use of examples. 相似文献
9.
Song LI Guo Mao WANG Zhi Song LIU 《数学学报(英文版)》2005,21(6):1475-1486
The purpose of this paper is to investigate the mean size formula of wavelet packets in Lp for 0 〈 p ≤ ∞. We generalize a mean size formula of wavelet packets given in terms of the p-norm joint spectral radius and we also give some asymptotic formulas for the Lp-norm or quasi-norm on the subdivision trees. All results will be given in the general setting, 相似文献
10.
Hubert Grudziński 《Reports on Mathematical Physics》2004,53(2):317-328
The eigenvalues and eigenfunctions of an elementary 3-fermion 2-body operator 3P2g∧I1A3∑1≤i≤j≤3P2g(i, j)A3 acting on a 3-particle antisymmetric finite-dimensional Hilbert space have been found. Here Pg2 denotes the projection operator onto a 2-particle antisymmetric function g2, while A3 denotes the 3-particle antisymmetrizing operator. 相似文献