We propose a detailed CellML model of the human cerebral circulation that runs faster than real time on a desktop computer and is designed for use in clinical settings when the speed of response is important. A lumped parameter mathematical model, which is based on a one-dimensional formulation of the flow of an incompressible fluid in distensible vessels, is constructed using a bond graph formulation to ensure mass conservation and energy conservation. The model includes arterial vessels with geometric and anatomical data based on the ADAN circulation model. The peripheral beds are represented by lumped parameter compartments. We compare the hemodynamics predicted by the bond graph formulation of the cerebral circulation with that given by a classical one-dimensional Navier-Stokes model working on top of the whole-body ADAN model. Outputs from the bond graph model, including the pressure and flow signatures and blood volumes, are compared with physiological data.
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http://dx.doi.org/10.3389/fphys.2018.00148 | DOI Listing |
Neural Netw
January 2025
Chongqing Key Laboratory of Computational Intelligence, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China; College of Computer and Information Science, Chongqing Normal University, Chongqing, 401331, China. Electronic address:
The production of expressive molecular representations with scarce labeled data is challenging for AI-driven drug discovery. Mainstream studies often follow a pipeline that pre-trains a specific molecular encoder and then fine-tunes it. However, the significant challenges of these methods are (1) neglecting the propagation of diverse information within molecules and (2) the absence of knowledge and chemical constraints in the pre-training strategy.
View Article and Find Full Text PDFJ Vis Exp
December 2024
School of Engineering and Materials Science, Queen Mary University of London.
J Mol Graph Model
January 2025
School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng, 224051, China. Electronic address:
MXenes quantum dots (QDs), including NbC, NbCO, and NbCF, are emerging materials with exceptional structural, electronic, and optical properties, making them highly suitable for biomedical applications. This study investigates the structural optimization, stability, electronic properties, and drug-loading potential of these QDs using fluorouracil (Flu) as a model drug. Structural analyses show that the functionalization of NbC with O and F atoms enhances stability, with binding energies (BEs) of 7.
View Article and Find Full Text PDFFront Chem
December 2024
Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Chennai, Tamil Nadu, India.
Ebola and Marburg viruses, biosafety level 4 pathogens, cause severe hemorrhaging and organ failure with high mortality. Although some FDA-approved vaccines or therapeutics like Ervebo for Zaire Ebola virus exist, still there is a lack of effective therapeutics that cover all filoviruses, including both Ebola and Marburg viruses. Therefore, some anti-filovirus drugs such as Pinocembrin, Favipiravir, Remdesivir and others are used to manage infections.
View Article and Find Full Text PDFBrief Bioinform
November 2024
School of Information Science and Technology, Northeast Normal University, 130117 Changchun, China.
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