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Principles of sustainable scientific software: lessons from developing a data processing program for small-angle neutron scattering
Computer Research and Modeling, 2026, v. 18, no. 2, pp. 335-358The SAS program is the primary data processing tool for the YuMO small-angle neutron scattering spectrometer. The paper presents a retrospective analysis of its two-decade evolution, from a Fortran prototype to a modern software system. The analysis focuses on the architectural decisions that have ensured the program’s long-term viability and its ability to adapt to instrument upgrades.
The core solution was a modular architecture that abstracts the detector system. This enabled the seamless integration of data from two scattering detectors and, later, from a position-sensitive detector. A strict processing pipeline and a unified internal data representation formed the basis for physically grounded algorithms, including weighted merging of spectra, resolution-aware smoothing, and built-in statistical quality control. The program’s interfaces—a command line for batch processing and a graphical user interface for interactive work—are built upon a single computational core, ensuring result consistency and flexibility in use.
Long-term operation has confirmed that the underlying architectural principles naturally align with the key characteristics of international software quality standards, particularly those critical for long-term sustainability. Therefore, the development and evolution of SAS demonstrates a universal set of architectural principles that can serve as a foundation for building sustainable scientific software in related fields of experimental physics.
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Comparison of approaches for assessing aortic valve leaflet dynamics with and without blood flow effects
Computer Research and Modeling, 2026, v. 18, no. 3, pp. 675-695Aortic stenosis and other forms of aortic valve dysfunction are associated with impaired intracardiac hemodynamics, left ventricular overload, and an increased risk of cardiovascular complications. Assessment of valve function requires not only integral clinical indicators but also local mechanical and hemodynamic characteristics, which, as a rule, cannot be measured directly in vivo. Therefore, mathematical modeling is regarded as one of the main tools for the quantitative analysis of the aortic valve. Despite the widespread use of various deformable-solid models and coupled fluid-structure interaction formulations, FSI, for describing leaflet dynamics, the limits of applicability of simplified formulations relative to the fully coupled problem remain insufficiently defined. In this study, an idealized model of the aortic root with the sinuses of Valsalva and a tricuspid valve was considered. The leaflets were described using an anisotropic hyperelastic material model. Five computational scenarios were compared, including a fully coupled FSI formulation that accounts for both solid and fluid dynamics, as well as a deformable-solid model with four loading variants replacing the effect of blood flow, differing in the way pressure was represented and in the direction of load application to the leaflets. The comparison criteria included deformation, displacement, von Mises stress, leaflet oscillatory dynamics, and the geometric opening area of the valve. It was shown that the FSI model provides the most consistent description of valve function, including asymmetric leaflet opening, smoother opening dynamics, and the absence of pronounced nonphysiological flutter. Structural formulations with loads applied along the local normal to the leaflet surface lead to overestimation of deformation and stress, as well as to more pronounced oscillatory regimes. Scenarios with restricted load direction produce a more moderate response, but they also fail to reproduce the spatial load structure and the temporal organization of leaflet opening. It was concluded that, in aortic valve modeling, not only the magnitude of the pressure difference but also the way it is applied to the leaflets in space and time is of decisive importance. Structural deformable-solid models may be used for the qualitative assessment of selected mechanical trends, but they cannot serve as a full substitute for the FSI formulation in the analysis of leaflet kinematics, oscillatory regimes, stress-strain state, and valve opening dynamics.
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Calibration of diversity indexes and search for ecologically tolerable levels of abiotic factors (case study: water objects of the Don river)
Computer Research and Modeling, 2009, v. 1, no. 2, pp. 199-207Views (last year): 1.With the data obtained by hydrobiological monitoring of water objects of Don river for many years (1978-1988) calculation of rank distribution parameters and indexes of dominance for phytoplankton species abundance was conducted. The borders of investigated characteristics are calculated. They correspond to borders of ecological well-being - trouble conditions of phytoplankton communities. Ecologically tolerable levels for the core abiotic factors are found. Contribution of each of analyzed factors to a degree of ecological trouble is established.
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Wavelet-based analysis of cell dynamics measured by interference microscopy
Computer Research and Modeling, 2009, v. 1, no. 1, pp. 77-83Laser interference microscopy was used to study morphology and intracellular dynamics of erythrocytes, neurons and mast cells. We have found that changes of the local refractive index (RI) of cells have regular components that relate to the cooperative processes in the cellular submembrane and centre regions. We have shown that characteristic frequencies of RI dynamics differ for various cell types and can be used as markers of specific cellular processes.
Keywords: laser interference microscopy, wavelet-based analysis.Views (last year): 1. Citations: 5 (RSCI). -
Modelling of conformational change within photosynthetic reaction center of Rb. sphaeroides bacteria
Computer Research and Modeling, 2009, v. 1, no. 4, pp. 437-448Views (last year): 2.A possible conformational change, which accompanies electron tranport in Rb. sphaeroides photosynthetic reaction center (RC), was studied using quantum-chemical approach. A kinetic model which takes into account two conformational states of RC is proposed. The model quantitatively describes experimental temperature dependencies of recombination reaction rate P+QA- → PQA. Quantum-chemical modeling of primary quinone (QA) binding site permits one to propose a minor shift of QA as a conformational change of interest. The shift is accompanied by break of a hydrogen bond between 4–C=O group of QA and histidine M219, and formation of a new hydrogen bond between QA and hydroxyl group of threonine M222. Characteristics of this conformational change were obtained from quantum-chemical calculations and match parameters of kinetic model in qualitative fashion.
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Investigation of the mechanical properties of immunoglobulinbinding domains of proteins L and G using the molecular dynamics simulations
Computer Research and Modeling, 2010, v. 2, no. 1, pp. 73-81Citations: 1 (RSCI).Mechanical unfolding of two identical in structure but differ in their amino acid sequences immunoglobulinbinding domains of proteins L and G under the action of external forces have been investigating using the method of molecular dynamics with explicit model of solvent. Mechanical characteristics of these proteins have been calculated. It has been shown that in the way of the mechanical unfolding of both proteins appear intermediate states. Calculations revealed three significantly different ways of mechanical unfolding of proteins L and G.
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Optimization of integral estimation of bio-systems state using parallel calculation
Computer Research and Modeling, 2011, v. 3, no. 1, pp. 93-99Citations: 3 (RSCI).The approach to optimization of integral estimation of bio-systems state is presented. The approach is included the procedures of decreasing of variability of integral estimation based on statistical modeling of experimental data set and optimization the quantity of a state characteristics on a base of their relative contribution to the integral estimation using parallel calculation.
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Synchronization and chaos in networks of coupled maps in application to modeling of cardiac dynamics
Computer Research and Modeling, 2011, v. 3, no. 4, pp. 439-453Citations: 3 (RSCI).The dynamics of coupled elements’ ensembles are investigated in the context of description of spatio-temporal processes in the myocardium. Basic element is map-based model constructed by simplification and reduction of Luo-Rudy model. In particular, capabilities of the model in replication of different regimes of cardiac activity are shown, including excitable and oscillatory regimes. The dynamics of 1D and 2D lattices of coupled oscillatory elements with a random distribution of individual frequencies are considered. Effects of cluster synchronization and transition to global synchronization by increasing of coupling strength are discussed. Impulse propagation in the chain of excitable cells has been observed. Analysis of 2D lattice of excitable elements with target and spiral waves have been made. The characteristics of the spiral wave has been analyzed in depending on the individual parameters of the map and coupling strength between elements of the lattice. A study of mixed ensembles consisting of excitable and oscillatory elements with a gradient changing of the properties have been made, including the task for description of normal and pathological activity of the sinoatrial node.
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Numerical simulation of heat and mass transfer processes in microchannels using CFD-package σFlow
Computer Research and Modeling, 2012, v. 4, no. 4, pp. 781-792Views (last year): 4. Citations: 3 (RSCI).This article is dedicated to numerical modeling of heat and mass transfer processes in microchannels. Microchannels are channels, that characteristic diameter is about 100 μm. Interest to the study of processes in them is growing every year, due to the rapid development of microfluid technique. The study was conducted using the software package σFlow. Isothermal and nonisothermal flows in microchannels of various configurations were considered. The obtained results were compared with available experimental and analytical data. In general for all problems a good agreement was obtained.
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Monte Carlo simulation of nonequilibrium critical behavior of 3D Ising model
Computer Research and Modeling, 2014, v. 6, no. 1, pp. 119-129Views (last year): 11.Investigation of influence of non-equilibrium initial states and structural disorder on characteristics of anomalous slow non-equilibrium critical behavior of three-dimensional Ising model is carried out. The unique ageing properties and violations of the equilibrium fluctuation-dissipation theorem are observed for considered pure and disordered systems which were prepared in high-temperature initial state and then quenched in their critical points. The heat-bath algorithm description of ageing properties in non-equilibrium critical behavior of three-dimensional Ising model with spin concentrations p = 1.0, p = 0.8, and 0.6 is realized. On the base of analysis of such two-time quantities as autocorrelation function and dynamical susceptibility were demonstrated the ageing effects and were calculated asymptotic values of universal fluctuation-dissipation ratio in these systems. It was shown that the presence of defects leads to aging gain.
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