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131.
Li G Artamonov M Rabitz H Wang SW Georgopoulos PG Demiralp M 《Journal of computational chemistry》2003,24(5):647-656
High-dimensional model representation (HDMR) is a general set of quantitative model assessment and analysis tools for improving the efficiency of deducing high dimensional input-output system behavior. RS-HDMR is a particular form of HDMR based on random sampling (RS) of the input variables. The component functions in an HDMR expansion are optimal choices tailored to the n-variate function f(x) being represented over the desired domain of the n-dimensional vector x. The high-order terms (usually larger than second order, or equivalently beyond cooperativity between pairs of variables) in the expansion are often negligible. When it is necessary to go beyond the first and the second order RS-HDMR, this article introduces a modified low-order term product (lp)-RS-HDMR method to approximately represent the high-order RS-HDMR component functions as products of low-order functions. Using this method the high-order truncated RS-HDMR expansions may be constructed without directly computing the original high-order terms. The mathematical foundations of lp-RS-HDMR are presented along with an illustration of its utility in an atmospheric chemical kinetics model. 相似文献
132.
133.
从课程内容的整合、教学过程的优化、实验教学的管理以及网络资源的开发利用等方面,阐述了生物制药专业化学课程群的建设方法。整合课程内容方面,通过迁移与分散、删减与归并重组教学内容,实现无机化学-有机化学-生物化学-分析化学-药物化学课程的交叉链接,设置基于知识系统性和应用性的教学专题,激发学生学习的主动性;教学过程中,团队精心制作课件,教师充分利用传统板书并融合现代教学模式,创设高效课堂;实验教学时,实验项目模块化,基础实验微课化,实验内容网络化;同时,利用“泛雅”资源,积极开发在线课程。化学课程群的创建,促使了化学类课程的协同作用和协调发展,达到了教学过程的最优化。 相似文献
134.
Recently, we proposed a simple yet efficient method for the computation of a long-range corrected (LC) hybrid scheme [LC-DFT(2Gau)], which uses a modified two-Gaussian attenuating operator instead of the error function for the long-range HF exchange integral. This method dramatically reduced the computational time while maintaining the improved features of the LC density functional theory (DFT). Here, we combined an LC hybrid scheme using a two-Gaussian attenuating operator with one-parameter progressive correlation functional and Becke88 exchange functional with varying range-separation parameter values [LC-BOP(2Gau) with various μ values of 0.16, 0.2, 0.25, 0.3, 0.35, 0.4, and 0.42] and demonstrated that LC-BOP(2Gau) reproduces well the thermochemical and frontier orbital energies of LC-BOP. Additionally, we revised the scaling factors of the Gaussian multipole screening scheme for LC-DFT(2Gau) to correspond to the angular momentum of orbitals, which decreased the energy deviations from the energy with the no-screening scheme. © 2018 Wiley Periodicals, Inc. 相似文献
135.
本文提出了一种由神经元网络与线性自适应滤波器组成的集成滤波器的实现方法,用于谱图信号除噪处理。 相似文献
136.
S. Sircar 《Adsorption》1996,2(4):323-326
The capital and energy costs of production of oxygen enriched air by a rapid pressure swing adsorption (RPSA) process can be reduced by decoupling the air drying and the air separation duties of the process. Integration of the oxygen-RPSA process with an enhanced combustion application system allows thermal swing adsorption drying of air feed to the RPSA process. The air separation process then can be run using an ad(de)sorption pressure envelope of 2:1 atmospheres, which significantly reduces the cost and energy of operation of the air compressor. 相似文献
137.
HONG Gong-Yi LI Le-MinCollege of Chemistry Molecular Engineering State Key Laboratory of Rare Earth Materials Chemistry Applications Peking University Beijing China 《中国化学》1996,14(4):289-296
Several numerical integration schemes for the evaluation of matrix elements in density functional theory calculations have been studied and compared by computational practice. The best scheme was found to be the combination of the atomic partition function proposed by Becke with the scaled generalized Gauss-Laguerre quadrature formula for radial integration suggested by Yang, which achieve the highest convergence rate to the numerical integration. With the same number of integration points, the accuracy of the calculated results by this scheme is higher by 1 to 2 orders of magnitudes than that by other schemes. The reason for achieving higher accuracy by this scheme has been proposed preliminarily. 相似文献
138.
A procedure that rapidly generates an approximate parametric representation of macromolecular surface shapes is described. The parametrization is expressed as an expansion of real spherical harmonic basis functions. The advantage of using a parametric representation is that a pair of surfaces can be matched by using a quasi-Newton algorithm to minimize a suitably chosen objective function. Spherical harmonics are a natural and convenient choice of basis function when the task is one of search in a rotational search space. In particular, rotations of a molecular surface can be simulated by rotating only the harmonic expansion coefficients. This rotational property is applied for the first time to the 3-dimensional molecular similarity problem in which a pair of similar macromolecular surfaces are to be maximally superposed. The method is demonstrated with the superposition of antibody heavy chain variable domains. Special attention is given to computational efficiency. The spherical harmonic expansion coefficients are determined using fast surface sampling and integration schemes based on the tessellation of a regular icosahedron. Low resolution surfaces can be generated and displayed in under 10 s and a pair of surfaces can be maximally superposed in under 3 s on a contemporary workstation. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 383–395, 1999 相似文献
139.
Hideaki Ishikawa Kazuo Yamamoto Kazumi Fujima Misako Iwasawa 《International journal of quantum chemistry》1999,72(5):509-523
A powerful and accurate numerical three‐dimensional integration scheme was developed especially for molecular orbital calculations. A multicenter integral is decomposed into the sum of single‐center integrals using nuclear weight functions and calculated using Gaussian quadrature rules. The decomposed single‐center integrands show strong anisotropy. With a careful selection of the Gaussian quadrature rule according to the anisotropy, it is possible to obtain an accuracy of 13 digits with a small number of integration points for the overlap integrals, normalization integrals, and molecular integrals for the hydrogen molecule. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 509–523, 1999 相似文献
140.
《Journal of computational chemistry》2018,39(21):1656-1665
Here, we describe a computational approach for studying enzymes that catalyze complex multi‐step reactions and apply it to Ribulose 1,5‐bisphosphate carboxylase–oxygenase (Rubisco), the enzyme that fixes atmospheric carbon dioxide within photosynthesis. In the 5‐step carboxylase reaction, the substrate Ribulose‐1,5‐bisphosphate (RuBP) first binds Rubisco and undergoes enolization before binding the second substrate, CO2. Hydration of the RuBP.CO2 complex is followed by C C bond scission and stereospecific protonation. However, details of the roles and protonation states of active‐site residues, and sources of protons and water, remain highly speculative. Large‐scale computations on active‐site models provide a means to better understand this complex chemical mechanism. The computational protocol comprises a combination of hybrid semi‐empirical quantum mechanics and molecular mechanics within constrained molecular dynamics simulations, together with constrained gradient minimization calculations using density functional theory. Alternative pathways for hydration of the RuBP.CO2 complex and associated active‐site protonation networks and proton and water sources were investigated. The main findings from analysis of the resulting energetics advocate major revision to existing mechanisms such that: hydration takes place anti to the CO2; both hydration and C C bond scission require early protonation of CO2 in the RuBP.CO2 complex; C C bond scission and stereospecific protonation reactions are concerted and, effectively, there is only one stable intermediate, the C3‐gemdiolate complex. Our main conclusions for interpreting enzyme kinetic results are that the gemdiolate may represent the elusive Michaelis–Menten‐like complex corresponding to the empirical Km (=Kc) with turnover to product via bond scission concerted with stereospecific protonation consistent with the observed catalytic rate. © 2018 Wiley Periodicals, Inc. 相似文献