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Theoretical insight and molecular recognition of fluconazole molecularly imprinted polymers: a combined computational and experimental analysis

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RSC Advances 2025年第24期15卷 19158-19175页

作者： Untung Gunawan Slamet Ibrahim Atthar Luqman Ivansyah Sophi Damayanti Department of Pharmacy School of Medicine and Health Sciences Atma Jaya Catholic University of Indonesia Indonesia Faculty of Pharmacy Universitas Jenderal Achmad Yani Cimahi Indonesia Instrumentation and Computational Physics Research Group Department of Physics Faculty of Mathematics and Natural Sciences Institut Teknologi Bandung Indonesia Master Program in Computational Science Faculty of Mathematics and Natural Science Institut Teknologi Bandung Indonesia Department of Pharmacochemistry School of Pharmacy Institut Teknologi Bandung Indonesia University Center of Excellence on Artificial Intelligence for Vision Natural Language Processing & Big Data Analytics (U-CoE Al-VLB) Institut Teknologi Bandung Indonesia

Insufficient surveillance and diagnosis result in a minimum of 150 million cases of serious fungal infections reported annually. The WHO has compiled a list of priority pathogens to encourage research and investment in fungal infections and antifungal resistance in late 2022. Among these, Candida albicans is classified as a critical pathogen. Fluconazole is widely recognized as an effective medication for the treatment and prevention of both mucosal and invasive candidiasis. Molecularly imprinted polymer (MIP) could enhance separation selectivity in fluconazole bioanalysis. The objective of this research is to develop an MIP for fluconazole by analyzing interactions identified in prior research and incorporating established improvements for MIP synthesis that cannot be observed through laboratory experimentation. Based on binding affinity, intermolecular hydrogen bonds, complexation energy, and thermodynamic characteristics, 2-acrylamido-1-ethanesulfonic acid was chosen as the optimal monomer. The HOMO–LUMO investigation revealed the localization of the orbitals from the guest to the host. The FMO study indicated that chloroform was the most suitable solvent for complex formation. The QTAIM, NBO, and NCI-RDG analyses identified the hydrogen bond formed between the H51 atom of the monomer and the N33 atom of fluconazole, determined to be the most significant hydrogen bond in the host–guest interaction. The interaction energy from multi-monomer interaction showed that a 1 : 6 ratio is the best ratio in forming a pre-polymerization complex between the template and monomer. Based on the findings of this study, it is anticipated that the computational analysis may be utilized for rational design for the enhancement of prior studies and future laboratory investigations.

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Bounding the sum of the largest signless Laplacian eigenvalues of a graph

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arXiv 2022年

作者： Abiad, Aida de Lima, Leonardo Kalantarzadeh, Sina Mohammadi, Mona Oliveira, Carla Department of Mathematics and Computer Science Eindhoven University of Technology Netherlands Department of Mathematics: Analysis Logic and Discrete Mathematics Ghent University Belgium Department of Mathematics and Data Science Vrije Universiteit Brussel Belgium Graduate Program in Mathematics Federal University of Parana Curitiba Brazil Sharif University of Technology Iran Department of Mathematical National School of Statistical Sciences Rio de Janeiro Brazil

关键词： Eigenvalues and eigenfunctions

Antithetic Multilevel Methods for Elliptic and Hypo-Elliptic Diffusions with Applications

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arXiv 2024年

作者： Iguchi, Yuga Jasra, Ajay Maama, Mohamed Beskos, Alexandros Department of Statistical Science University College London LondonWC1E 6BT United Kingdom School of Data Science The Chinese University of Hong Kong Shenzhen China Applied Mathematics and Computational Science Program Computer Electrical and Mathematical Sciences and Engineering Division King Abdullah University of Science and Technology Thuwal23955-6900 Saudi Arabia

In this paper we present a new antithetic multilevel Monte Carlo (MLMC) method for the estimation of expectations with respect to laws of diffusion processes that can be elliptic or hypo-elliptic. In particular, we consider the case where one has to resort to time discretization of the diffusion and numerical simulation of such schemes. Motivated by recent developments, we introduce a new MLMC estimator of expectations, which does not require simulation of intractable Lévy areas but has a weak error of order 2 and achieves the optimal computational complexity. We then show how this approach can be used in the context of the filtering problem associated to partially observed diffusions with discrete time observations. We illustrate with numerical simulations that our new approaches provide efficiency gains for several problems relative to some existing methods. © 2024, CC BY.

关键词： Diffusion

Fixation probability in evolutionary dynamics on switching temporal networks

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arXiv 2023年

作者： Bhaumik, Jnanajyoti Masuda, Naoki Department of Mathematics State University of New York BuffaloNY14260-2900 United States Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo BuffaloNY14260-5030 United States

Population structure has been known to substantially affect evolutionary dynamics. Networks that promote the spreading of fitter mutants are called amplifiers of selection, and those that suppress the spreading of fitter mutants are called suppressors of selection. Research in the past two decades has found various families of amplifiers while suppressors still remain somewhat elusive. It has also been discovered that most networks are amplifiers of selection under the birth-death updating combined with uniform initialization, which is a standard condition assumed widely in the literature. In the present study, we extend the birth-death processes to temporal (i.e., time-varying) networks. For the sake of tractability, we restrict ourselves to switching temporal networks, in which the network structure deterministically alternates between two static networks at constant time intervals or stochastically in a Markovian manner. We show that, in a majority of cases, switching networks are less amplifying than both of the two static networks constituting the switching networks. Furthermore, most small switching networks, i.e., networks on six nodes or less, are suppressors, which contrasts to the case of static networks. © 2023, CC BY.

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Temporal Motifs for Financial Networks: A Study on Mercari, JPMC, and Venmo Platforms

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arXiv 2023年

作者： Liu, Penghang Acharyya, Rupam Tillman, Robert E. Kimura, Shunya Masuda, Naoki Sarıyüce, Ahmet Erdem Department of Computer Science and Engineering University at Buffalo United States Amazon Web Services United States Optum Labs United States Mercari Inc. Japan Department of Mathematics University at Buffalo United States Computational and Data-Enabled Science and Engineering Program University at Buffalo United States

Understanding the dynamics of financial transactions among people is critically important for various applications such as fraud detection. One important aspect of financial transaction networks is temporality. The order and repetition of transactions can offer new insights when considered within the graph structure. Temporal motifs, defined as a set of nodes that interact with each other in a short time period, are a promising tool in this context. In this work, we study three unique temporal financial networks: transactions in Mercari, an online marketplace, payments in a synthetic network generated by J.P. Morgan Chase, and payments and friendships among Venmo users. We consider the fraud detection problem on the Mercari and J.P. Morgan Chase networks, for which the ground truth is available. We show that temporal motifs offer superior performance than a previous method that considers simple graph features. For the Venmo network, we investigate the interplay between financial and social relations on three tasks: friendship prediction, vendor identification, and analysis of temporal cycles. For friendship prediction, temporal motifs yield better results than general heuristics, such as Jaccard and Adamic-Adar measures. We are also able to identify vendors with high accuracy and observe interesting patterns in rare motifs, like temporal cycles. We believe that the analysis, datasets, and lessons from this work will be beneficial for future research on financial transaction networks. Copyright © 2023, The Authors. All rights reserved.

关键词： Finance

Relative magnetic field and slipping effect on Casson dusty fluid of two phase fluctuating flow over inclined parallel plate

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South African Journal of Chemical Engineering 2023年 44卷 135-146页

作者： khan, Dolat Kumam, Poom Kumam, Wiyada Suttiarporn, Panawan Rehman, Ali Fixed Point Research Laboratory Fixed Point Theory and Applications Research Group Center of Excellence in Theoretical and Computational Science (TaCS-CoE) Faculty of Science King Mongkut's University of Technology Thonburi (KMUTT) 126 Pracha Uthit Rd. Bang Mod Bangkok Thung Khru 10140 Thailand Center of Excellence in Theoretical and Computational Science (TaCS-CoE) Faculty of Science King Mongkut's University of Technology Thonburi (KMUTT) 126 Pracha Uthit Rd. Bang Mod Bangkok Thung Khru 10140 Thailand Applied Mathematics for Science and Engineering Research Unit (AMSERU) Program in Applied Statistics Department of Mathematics and Computer Science Faculty of Science and Technology Rajamangala University of Technology Thanyaburi (RMUTT) Pathum Thani 12110 Thailand Faculty of Science Energy and Environment King Mongkut's University of Technology North Bangkok Rayong Campus Rayong 21120 Thailand Special Interest Group for Modelling and Data Analytics Faculty of Ocean Engineering Technology and Informatics Universiti Malaysia Terengganu Terengganu Kuala Nerus 21030 Malaysia

Due to its significant applications in magnetic devices for cell separation, magnetic drugs for cancer tumor treatment, blood flow adjustment during surgery, magnetic endoscopy, and fluid pumping in industrial and engineering processes, magnetohydrodynamics (MHD) has a wide range of applications. Therefore, the aim of this study to investigate the Relative Magnetic Field and slipping effect on Casson dusty fluid of two-phase fluctuating flow over inclined parallel plate. More exactly, the relative magnetic phenomena are fixed relatively to the plate (MFFRP) or fixed relatively to the fluid (MFFRF). The mathematical modeling was established as the set of partial differential equations for dusty Casson fluid. Buckingham's pi theorem is used to find out the dimensionless variables, to make our system dimensionless. The solution in perturb form is to find out by incorporating Poincare–Lighthill perturbation technique (PLPT). To know in-depth different parameters the graphical results for both velocities are plotted with the help of software Mathcad- 15. It is clearly detected that the relative magnetic field performs a vital part in the fluid as well as particle motion. Moreover, the relative magnetic field play a vital role in the decreasing of skin friction of both plates. © 2023

关键词： Brinkman fluid Dust particles Fluctuating vertical plate Inclined relative magnetic field PLPT

To Trust or Not to Trust: Evolutionary Dynamics of an Asymmetric N-player Trust Game

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arXiv 2023年

作者： Soo Lim, Ik. Masuda, Naoki School of Computing and Mathematical Sciences University of Greenwich LondonSE10 9LS United Kingdom Department of Mathematics and Computational and Data-Enabled Science and Engineering Program State University of New York Buffalo United States

Trusting others and reciprocating the received trust with trustworthy actions are fundaments of economic and social interactions. The trust game (TG) is widely used for studying trust and trustworthiness and entails a sequential interaction between two players, an investor and a trustee. It requires at least two strategies or options for an investor (e.g. to trust versus not to trust a trustee). According to the evolutionary game theory, the antisocial strategies (e.g. not to trust) evolve such that the investor and trustee end up with lower payoffs than those that they would get with the prosocial strategies (e.g. to trust). A generalisation of the TG to a multiplayer (i.e. more than two players) TG was recently proposed. However, its outcomes hinge upon two assumptions that various real situations may substantially deviate from: (i) investors are forced to trust trustees and (ii) investors can turn into trustees by imitation and vice versa. We propose an asymmetric multiplayer TG that allows investors not to trust and prohibits the imitation between players of different roles;instead, investors learn from other investors and the same for trustees. We show that the evolutionary game dynamics of the proposed TG qualitatively depends on the nonlinearity of the payoff function and the amount of incentives collected from and distributed to players through an institution. We also show that incentives given to trustees can be useful and sufficient to cost-effectively promote trust and trustworthiness among self-interested players. © 2023, CC BY.

关键词： Dynamics

Not all spacetime coordinates for general-relativistic ray tracing are created equal

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arXiv 2023年

作者： Bozzola, Gabriele Chan, Chi-Kwan Paschalidis, Vasileios Department of Astronomy University of Arizona TucsonAZ United States Data Science Institute University of Arizona TucsonAZ United States Program in Applied Mathematics University of Arizona TucsonAZ United States Department of Physics University of Arizona TucsonAZ United States

Models for the observational appearance of astrophysical black holes rely critically on accurate general-relativistic ray tracing and radiation transport to compute the intensity measured by a distant observer. In this paper, we illustrate how the choice of coordinates and initial conditions affect this process. In particular, we show that propagating rays from the camera to the source leads to different solutions if the spatial part of the momentum of the photon points towards the horizon or away from it. In doing this, we also show that coordinates that are well suited for numerical General-Relativistic MagnetoHydroDynamic (GRMHD) simulations are typically not optimal for generic ray tracing. We discuss the implications for black-hole images and show that radiation transport in optimal and non-optimal spacetime coordinates lead to the same images up to numerical errors and algorithmic choices. Copyright © 2023, The Authors. All rights reserved.

关键词： Ray tracing

Accuracy of a one-dimensional reduction of dynamical systems on networks

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Physical Review E 2022年第2期105卷 024305-024305页

作者： Prosenjit Kundu Hiroshi Kori Naoki Masuda Department of Mathematics State University of New York at Buffalo Buffalo New York 14260-2900 USA Department of Complexity Science and Engineering The University of Tokyo Chiba 277-8561 Japan Computational and Data-Enabled Science and Engineering Program State University of New York at Buffalo Buffalo New York 14260-5030 USA

Resilience is an ability of a system with which the system can adjust its activity to maintain its functionality when it is perturbed. To study resilience of dynamics on networks, Gao et al. [Nature (London) 530, 307 (2016)] proposed a theoretical framework to reduce dynamical systems on networks, which are high dimensional in general, to one-dimensional dynamical systems. The accuracy of this one-dimensional reduction relies on three approximations in addition to the assumption that the network has a negligible degree correlation. In the present study, we analyze the accuracy of the one-dimensional reduction assuming networks without degree correlation. We do so mainly through examining the validity of the individual assumptions underlying the method. Across five dynamical system models, we find that the accuracy of the one-dimensional reduction hinges on the spread of the equilibrium value of the state variable across the nodes in most cases. Specifically, the one-dimensional reduction tends to be accurate when the dispersion of the node's state is small. We also find that the correlation between the node's state and the node's degree, which is common for various dynamical systems on networks, is unrelated to the accuracy of the one-dimensional reduction.

关键词： Complex systems Dynamics of networks Network resilience