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A computational method for the component screening of carrier-free nanodrugs: Exemplified by berberine

COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS 2025年 705卷

作者： Sheng, Mengke Feng, Minfang Li, Zhixun Ren, Weishuo Zhou, Qing Peng, Xinhui Tian, Yuting Dai, Xingxing Shi, Xinyuan Beijing Univ Chinese Med Sch Chinese Mat Med Beijing 102488 Peoples R China

The emergence of carrier-free nanodrugs as a promising drug delivery system is a significant development in the field of pharmaceutical research. The research on molecules that can form carrier-free nanodrugs can facilitate the expansion of their applications. The capacity of molecules to self-assemble with other molecules is the foundation upon which their formation of carrier-free nanodrugs is based. In this paper, we present a computational method for evaluating the assembly ability of molecules in aqueous environments. The method begins with screening the optimal conformation of a single molecule in water, then simulates the assembly behavior of two molecules in water, and finally calculates the optimal conformation of dimer in water. In comparison to the original computational method, this method describes the effect of water on molecular assembly behavior with the greatest possible realism by utilizing high-precision water environments in each step. The accuracy of the method has been validated by classical experiments, while its rationality has been demonstrated by electronic structure calculations of single molecules and assemblies. Furthermore, we employ the method to investigate the assembly capabilities of 54 molecules in the presence of berberine. The results demonstrate that anthraquinone and flavonoid molecules readily form robustly bound assemblies with berberine. This method offers a relatively efficient approach to compositional screening of carrier-free nanodrugs, thereby contributing to the advancement of the field.

关键词： Carrier-free nanodrug computational method Component screening Berberine

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computational method for fuzzy arithmetic operations on triangular fuzzy numbers by extension principle

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INTERNATIONAL JOURNAL OF APPROXIMATE REASONING 2019年第Mar.期106卷 172-193页

作者： Seresht, Nima Gerami Fayek, Aminah Robinson Univ Alberta Dept Civil & Environm Engn 7 381 Donadeo Innovat Ctr Engn 9211 116 St NW Edmonton AB T6G 1H9 Canada Univ Alberta Dept Civil & Environm Engn 7 287 Donadeo Innovat Ctr Engn 9211 116 St NW Edmonton AB T6G 1H9 Canada

Fuzzy arithmetic operations are applied to mathematical equations that include fuzzy numbers, which are commonly used to represent non-probabilistic uncertainty in different applications. Although there are two mathematical approaches available in the literature for implementing fuzzy arithmetic (i.e., the alpha-cut approach, and the extension principle approach), the existing computational methods are mainly focused on implementing the alpha-cut approach due to its simplicity. However, this approach causes overestimation of uncertainty in the resulting fuzzy numbers, a phenomenon that reduces the interpretability of the results. This overestimation can be reduced by implementing fuzzy arithmetic using the extension principle;however, existing computational methods for implementing the extension principle approach are limited to the use of min and drastic product t-norms. Using the min t-norm produces the same result as the alpha-cuts and interval calculations approach, and the drastic product t-norm is criticized for producing resulting fuzzy numbers that are highly sensitive to the changes in the input fuzzy numbers. This paper presents original computational methods for implementing fuzzy arithmetic operations on triangular fuzzy numbers using the extension principle approach with product and Lukasiewicz t-norms. These computational methods contribute to the different applications of fuzzy arithmetic;they reduce the overestimation of uncertainty, as compared to the alpha-cut approach, and they reduce the sensitivity of the resulting fuzzy numbers to changes in the input fuzzy numbers, as compared to the extension principle approach using drastic product t-norm. (C) 2019 Elsevier Inc. All rights reserved.

关键词： Fuzzy arithmetic Product t-norm Lukasiewicz t-norm Fuzzy computation computational method Fuzzy numbers

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computational method in electrostatics based on Monte Carlo energy minimisation

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IEE PROCEEDINGS-SCIENCE MEASUREMENT AND TECHNOLOGY 2001年第3期148卷 121-124页

作者： Sancho, M Sebastián, JL Muñoz, S Miranda, JM Univ Complutense Fac Fis Dpto Fis Aplicada 3 E-28040 Madrid Spain

A variational method is presented which uses the Monte Carlo technique to simulate the evolution of a distribution of discrete charges within a conductor towards an equilibrium configuration that is characterised by a minimum of electrostatic energy. Using this approach, the calculation of the capacitance of conductors or complex geometry is presented as a simple problem, as the proposed technique avoids the complex pre-calculations needed in other well known classical methods. The technique is also used to calculate other parameters of interest, such as the conductor polarisabilities and the calculation of the potential and field distributions from a discrete configuration of charge. The proposed method can be used to help students to develop a physical Picture of how the charge distribution on a conductor surface is established. It represents a complement to the traditional numerical techniques in electrostatics for an approximate evaluation of fields and electrical parameters in problems that involve complex conducting shapes.

关键词： variational techniques conductors (electric) Physics and chemistry computing Mathematical analysis discrete charges Optimisation techniques discrete configuration Function theory, analysis Optimisation Electrical engineering computing conductor surface potential distributions complex conducting shapes Monte Carlo energy minimisation computational techniques Statistics computational method field distributions minimisation Electrostatics electrostatics equilibrium configuration Electrostatics, magnetostatics Monte Carlo methods Conductors numerical techniques electric charge electrical engineering computing complex geometry conductor polarisabilities Probability theory, stochastic processes, and statistics physics computing

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computational method for the SPSD of dynamic systems and its application

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EXPERIMENTAL MECHANICS 2002年第3期42卷 295-297页

作者： Zhao, WL Liu, DG Zhejiang Univ Coll Mech & Energy Engn Hangzhou Peoples R China

In this paper, a new method of obtaining the stress power spectral density (SPSD) of a structure that is not through measurement but through imitative computation is presented. First, the dynamic model of a system is established. Then, considering the randomness of the load, the response spectra of the system under different random excitations and parameters are computed by numerical imitation. Last, a concept of unit load stress matrix is put forward. Based on it, the relationship between the SPSD of a structure in a system and the response spectra of the system can be obtained. In particular, the method can be used to compute the SPSD of a new type dynamic structure and to emulate dynamic fatigue life. In the process, an example of the track of a high-speed train is used to compute its SPSD, and the result is used to estimate its fatigue life and to analyze its reliability.

关键词： dynamic system stress power spectral density computational method fatigue life prediction

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computational method for analyzing the cumulative ionizing effect from solar-terrestrial charged particles and cosmic rays with geant4

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JOURNAL OF THE KOREAN PHYSICAL SOCIETY 2012年第4期61卷 653-657页

作者： Kim, Yongho Kim, Donghan Park, Seongha Seo, Yongmyung Lee, Yongseok Seon, Jongho Kyung Hee Univ Coll Elect & Informat Seoul 130701 South Korea Kyung Hee Univ Sch Space Res Seoul 130701 South Korea

A computational method for predicting and analyzing the cumulative effect of ionizing radiation in space is presented, taking into account the presence of the charged particles from the Sun and Earth together with the cosmic rays precipitating toward the vicinity of Earth. The method first integrates the population of charged particles along the trajectories of the instrument in space and then transports the charged particles across the shielding material. A novel method of interfacing a sophisticated mechanical design from computer-aided design (CAD) tools is introduced to geometrically model the shielding distribution of the orbiting instrument. The cumulative effect of ionizing radiation across the shielding distribution is then calculated based on the ray-tracing method and on a Monte Carlo simulation with Geant4. A description of this computational method is provided along with results for a representative example often encountered in the development of orbiting space instruments.

关键词： computational method Geant4 SPENVIS Total ionizing dose

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computational method FOR MAPPING QUALITY OF ARCHITECTURAL SPACE

COMPUTATIONAL METHOD FOR MAPPING QUALITY OF ARCHITECTURAL SP...

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16th International Conference on Computer-Aided Architectural Design Research in Asia (CAADRIA)

作者： Indraprastha, Aswin Shinozaki, Michihiko Shibaura Inst Technol Tokyo 108 Japan

ISBN: (纸本)9789881902627

The key aim of this paper is to develop a computational method for mapping architectural space used for visual openness analysis. We suggest that the result will offer possibilities for quantitative design analysis particularly on spatial quality influenced by architectural elements. The proposed method consists of two stages: determination of subdivided enclosed spaces and measuring quality using visual openness parameters on each subdivided enclosed space. We advise new approach to determine subdivided enclosed spaces on architectural plan by determining two factors: bounded space and circulation space. computational procedures applied to analyse architectural plan and then determine map of subdivided enclosed space by analysing relationship of these two factors. The concept underlying this method is that architectural space is composed of subdivided enclosed spaces, which each of them have distinct physical properties and therefore become possible to develop mapping of evaluation regarding the quality of architectural space. Our finding on orthogonal architectural plan provides ranking index of subdivided enclosed spaces that could help for analysing spatial quality of architectural space.

关键词： Architectural space subdivided enclose space quality mapping computational method

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computational method for the generalized Korteweg-de Vries Equation

Computational method for the generalized Korteweg-de Vries E...

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2nd International Conference on Modelling and Simulation

作者： Zuo, Jin-Ming Shandong Univ Technol Sch Sci Zibo 255049 Peoples R China

ISBN: (纸本)9781846260667

A new computational method is proposed for the solution of the generalized Korteweg-de Vries (KdV) equation. An important advantage to be gained from the method is unconditionally stable. Numerical results portraying a single line-soliton solution and the interaction of two-line solitions are reported for the generalized KdV equation. they show that the method has good stability and accuracy.

关键词： computational method Korteweg-de Vries (KdV) equation solition wave stability analysis

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GENERAL computational method FOR PERFORMING AVAILABILITY ANALYSIS OF POWER-SYSTEM CONFIGURATIONS

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IEE PROCEEDINGS-C GENERATION TRANSMISSION AND DISTRIBUTION 1983年第6期130卷 285-294页

作者： PAPADOPOULOS, DP School of Engineering Democritus University of Thrace Xanthi Greece

The paper presents a general computational method and the relevant computer program which can be easily used to perform availability/unavailability analysis on power-system configurations. The mathematical availability formulation of the program is based primarily on: the tie sets (or cut sets) of the system configuration, the component failure rates and repair and maintenance times, some aspects of a Markov model of two states and the functional block concept. A real prerequisite for the successful utilisation of the program is the availability of realistic statistical data for the system components. For purposes of illustration, the computer program has been applied to evaluate the availability of two practical high-voltage/medium-voltage (HV/MV) substation configurations, from the standpoint of design, practical functionality and repair and maintenance procedures. The program is suitable in performing system availability/unavailability sensitivity analysis, based on value variations of system-component failure rates and repair and maintenance times.

关键词： high-voltage substation configurations practical functionality maintenance computational method sensitivity analysis repair power-system configurations power system analysis computing Power engineering computing computer program availability analysis medium-voltage Network and transmission line calculations design

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Geometry of fiber distribution in Marl yarn using the computational method

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JOURNAL OF THE TEXTILE INSTITUTE 2019年第4期110卷 508-514页

作者： Moezzi, Meysam Ghane, Mohammad Univ Bonab Dept Text Engn Bonab Iran Isfahan Univ Technol Dept Text Engn Esfahan Iran

In this research, the structure of a type of bi-component composite yarns so called Marl yarn was studied. Fibers packing density factors within the yarn cross section as well as the effect of twisting on the resultant yarn were investigated. Samples of Marl acrylic yarns were provided using different twisting levels. Images of the cross sections of the produced yarn were obtained using the transverse sectioning method. The images were captured using the optical microscopy. The prepared images of the yarn cross section were then analyzed using image processing methods. In the first stage, yarn central coordinates and radiuses were calculated. In order to investigate the uniformity of fibers distribution and packing density within the yarn cross section, the fiber distances from the yarn center within the small radial and polar elements were calculated and the coefficient of variations (CV %) was determined. The maximum value of the fibers packing density was determined. The results showed that the fibers were mostly concentrated within the central region of the yarn;this was followed by the decrease in the fibers packing density while moving into the yarn's outer layers. It was also concluded that increasing the intensity of the applied twist would result in higher fibers packing as well as the decrease in the yarn radius.

关键词： Marl yarn fiber distribution uniform distribution fiber packing density factors computational method

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A computational method to Determine Glucose Infusion Rates for Isoglycemic Intravenous Glucose Infusion Study

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IEEE JOURNAL OF BIOMEDICAL AND HEALTH INFORMATICS 2016年第1期20卷 4-10页

作者： Choi, Karam Lee, Jung Chan Oh, Tae Jung Kim, Myeungseon Kim, Hee Chan Cho, Young Min Kim, Sungwan Seoul Natl Univ Interdisciplinary Program Bioengn Seoul 110744 South Korea Seoul Natl Univ Inst Med & Biol Engn Seoul 151742 South Korea Seoul Natl Univ Coll Med Dept Biomed Engn Seoul 110744 South Korea Seoul Natl Univ Hosp Dept Biomed Engn Seoul 110744 South Korea Seoul Natl Univ Coll Med Dept Internal Med Seoul 110744 South Korea

The results of the isoglycemic intravenous glucose infusion (IIGI) study need to mimic the dynamic glucose profiles during the oral glucose tolerance test (OGTT) to accurately calculate the incretin effect. The glucose infusion rates during IIGI studies have historically been determined by experienced research personnel using the manual ad-hoc method. In this study, a computational method was developed to automatically determine the infusion rates for IIGI study based on a glucose-dynamics model. To evaluate the computational method, 18 subjects with normal glucose tolerance underwent a 75 g OGTT. One-week later, Group 1 (n = 9) and Group 2 (n = 9) underwent IIGI studies using the ad-hoc method and the computational method, respectively. Both methods were evaluated using correlation coefficient, mean absolute relative difference (MARD), and root mean square error (RMSE) between the glucose profiles from the OGTT and the IIGI study. The computational method exhibited significantly higher correlation (0.95 +/- 0.03 versus 0.86 +/- 0.10, P = 0.019), lower MARD (8.72 +/- 1.83% versus 13.11 +/- 3.66%, P = 0.002), and lower RMSE (10.33 +/- 1.99 mg/dL versus 16.84 +/- 4.43 mg/dL, P = 0.002) than the ad-hoc method. The computational method can facilitate IIGI study, and enhance its accuracy and stability. Using this computational method, a high-quality IIGI study can be accomplished without the need for experienced personnel.

关键词： computational method intravenous glucose infusion isoglycemic intravenous glucose infusion (IIGI) study normal glucose tolerance (NGT) oral glucose tolerance test (OGTT)

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