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Search results for: adatom
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Electronic transition dipole moment functions of the first singlet Pi gerade and first triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Pi gerade (1sPg) and first triplet Pi gerade (1tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the second singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Sigma gerade plus (2sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the fifth singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth singlet Sigma gerade plus (5sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the third singlet Sigma ungerade plus and third triplet Sigma gerade plus states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the third singlet Sigma ungerade plus (3sSu+) and third triplet Sigma gerade plus (3tSg+) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs...
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The luminescence study of LiGa5(1−x)O8:5xCr3+ coumpounds
Open Research DataInfrared luminescent materials have evoked much attention from chemists and material scientists. Although substantial progress is made in materials design, the luminescent mechanism remains ambiguous in the complex structures, presenting major barriers to developing novel infrared luminescent materials. Herein, this study aims to deliberate a complete...
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Electronic transition dipole moment functions of the second singlet Pi gerade and second triplet Pi gerade states of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the second singlet Pi gerade (2sPg) and second triplet Pi gerade (2tPg) states have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the four ETDMFs have been obtained...
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Electronic transition dipole moment functions of the fifth triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the fifth triplet Sigma ungerade plus (5tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first singlet Sigma gerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first singlet Sigma gerade plus (1sSg+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Electronic transition dipole moment functions of the first triplet Sigma ungerade plus state of the Lithium dimer
Open Research DataElectronic transition dipole moment functions (ETDMF) of the first triplet Sigma ungerade plus (1tSu+) state have been calculated for the Lithium dimer. ETDMFs are needed in understanding processes like photodissociation, photoassociation, cooling, and trapping of molecules. The results of the five ETDMFs have been obtained by the nonrelativistic multireference...
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Proton transfer and hydrogen bonds in supramolecular, self-assembled structures of imidazolium silanethiolates. X-ray, spectroscopic and theoretical studies
PublicationThe reaction of 1-methylimidazole, 2-ethyl-4-methylimidazole and 2-ethylimidazole with tris(2,6- diisopropylphenoxy)silanethiol (TDST) leads to the formation of three new salts, which have been characterized by elemental analyses, thermogravimetric analyses, FTIR spectroscopy, and their structures were determined by single-crystal X-ray diffraction. Structural analyses indicate that in all three compounds a proton transfer has...
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Storing Matter’technique in SIMS depth profile analysis
PublicationSecondary ion mass spectrometry (SIMS) is a very useful technique for the analysis of layered systems. It is based on the primary ion beam sputtering of solids and mass analysis of the emitted secondary ions. A main limitation of this technique results from the direct quantitative analysis, since the ionization efficiency of a given atom is highly influenced by the neighbouring atoms at the surface. This phenomenon is known as...
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Determinants of Directionality and Efficiency of the ATP Synthase Fo Motor at Atomic Resolution
PublicationFo subcomplex of ATP synthase is a membrane-embedded rotary motor that converts proton motive force into mechanical energy. Despite a rapid increase in the number of high-resolution structures, the mechanism of tight coupling between proton transport and motion of the rotary c-ring remains elusive. Here, using extensive all-atom free energy simulations, we show how the motor’s directionality naturally arises from the interplay...
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A coarse‐grained approach to NMR ‐data‐assisted modeling of protein structures
PublicationThe ESCASA algorithm for analytical estimation of proton positions from coarse-grained geometry developed in our recent work has been implemented in modeling protein structures with the highly coarse-grained UNRES model of polypeptide chains (two sites per residue) and nuclear magnetic resonance (NMR) data. A penalty function with the shape of intersecting gorges was applied to treat ambiguous distance restraints, which automatically...
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Magnetic-dipole-to-electric-quadrupole cross-susceptibilities for relativistic hydrogenlike atoms in some low-lying discrete energy eigenstates
PublicationIn this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities (χ_{M1→E2}) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge Ze. Numerical values of this susceptibility for the hydrogen atom (Z = 1) and for hydrogenic ions with 2 \leqslant Z \leqslant 137 are computed from the general analytical formula, recently derived by us (Stefanska, 2016), valid...
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Nano-structured Pt embedded in acidic salts of heteropolymolybdate matrices: MS EXAFS study
PublicationA structural study of Pt nano-catalysts is presented in the paper. The innovation in the case of the considered catalytic materials resides in the use a meso-microporous inorganic matrix of heteropolyacid salt of composition X2.5H0.5YMo12O40 where X = Rb, Cs and Y = P, Si as a catalyst support. Metallic nanoparticles were created by platinum ions reduction in a hot H2/Argon stream and were mainly located into matrix pores. As the...
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Formation of Secondary and Supersecondary Structure of Proteins as a Result of Coupling Between Local and Backbone-Electrostatic Interactions: A View Through Cluster-Cumulant Scope
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The Impact of Selected Parameters on the efficiency of PV Installations - Simulation Test of the 1 MW PV Farm in the PVSyst Program
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Simulations CAE of wood pellet machine
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Work parameters research of wood pellet machine
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Jacobi and gauss-seidel preconditioned complex conjugate gradient method with GPU acceleration for finite element method
PublicationIn this paper two implementations of iterative solvers for solving complex symmetric and sparse systems resulting from finite element method applied to wave equation are discussed. The problem under investigation is a dielectric resonator antenna (DRA) discretized by FEM with vector elements of the second order (LT/QN). The solvers use the preconditioned conjugate gradient (pcg) method implemented on Graphics Processing Unit (GPU)...
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GPU Acceleration of Multilevel Solvers for Analysis of Microwave Components With Finite Element Method
PublicationThe letter discusses a fast implementation of the conjugate gradient iterative method with ${rm E}$-field multilevel preconditioner applied to solving real symmetric and sparse systems obtained with vector finite element method. In order to accelerate computations, a graphics processing unit (GPU) was used and significant speed-up (2.61 fold) was achieved comparing to a central processing unit (CPU) based approach. These results...
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The Influence of Abrasive Machine on Temperature During One Side Lapping
PublicationPrzedstawiono wyniki badań temperatury układu wykonawczego docierarki jednotarczowej. Analizowano temperaturę trzech pierścieni prowadzących separatory przy wykorzystaniu kamery termograficznej V-20 II firmy VIGO System S.A.
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Tuning a Hybrid GPU-CPU V-Cycle Multilevel Preconditioner for Solving Large Real and Complex Systems of FEM Equations
PublicationThis letter presents techniques for tuning an accelerated preconditioned conjugate gradient solver with a multilevel preconditioner. The solver is optimized for a fast solution of sparse systems of equations arising in computational electromagnetics in a finite element method using higher-order elements. The goal of the tuning is to increase the throughput while at the same time reducing the memory requirements in order to allow...
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A memory efficient and fast sparse matrix vector product on a Gpu
PublicationThis paper proposes a new sparse matrix storage format which allows an efficient implementation of a sparse matrix vector product on a Fermi Graphics Processing Unit (GPU). Unlike previous formats it has both low memory footprint and good throughput. The new format, which we call Sliced ELLR-T has been designed specifically for accelerating the iterative solution of a large sparse and complex-valued system of linear equations arising...
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Monitoring działania wzmocnienia gruntu pod nasypem drogowym za pomocą sztywnych kolumn
PublicationOpis systemu pomiarowego zainstalowanego w kolumnach betonowych wzmacniających słabe podłoże gruntowe pod nasypem drogowym. Wstępne przedstawienie przykładowych wyników pomiarów. Problematyka niedokładności i odchyleń pomiarowych oraz sposób ich interpretacji.
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Modelowanie dynamiki pojazdu w badaniach na hamowni silnikowej
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GPU-accelerated finite element method
PublicationIn this paper the results of the acceleration of computations involved in analysing electromagnetic problems by means of the finite element method (FEM), obtained with graphics processors (GPU), are presented. A 4.7-fold acceleration was achieved thanks to the massive parallelization of the most time-consuming steps of FEM, namely finite-element matrix-generation and the solution of a sparse system of linear equations with the...
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Akceleracja metody elementów skończonych przy użyciu procesora graficznego
PublicationArtykuł przedstawia rezultaty akceleracji obliczeń metody elementów skończonych z użyciem procesora graficznego. Dzięki zastosowaniu masowo zrównoleglonych obliczeń na procesorze graficznym dwóch najbardziej kosztownych obliczeniowo etapów generacji macierzy współczynników i rozwiązywania układu równań przy użyciu metody gradientów sprzężonych z wielopoziomowym prekondycjonerem o schemacie V udało się pięciokrotnie skrócić czas...
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Contour Analysis of Bleeding Regions in Endoscopic Images
PublicationThis paper investigates the problem of detecting bleeding regions in images acquired from endoscopic examinations of gastrointestinal tract. The purpose is to identify the characteristic features of bleeding areas' contours in order to develop an accurate method for discriminating between true bleeding regions and missed detections, which could lead to a significant reduction of the false alarm rate of existing blood-detection...
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Anonimizacja obrazów z nagrań endoskopowych w systemie wspomagania diagnostyki chorób przewodu pokarmowego
PublicationW artykule skoncentrowano sie na problemie anonimizacji obrazów z filmów endoskopowych w systemie wspomagania diagnostyki przewodu pokarmowego. Opisano źródła obrazów endoskopowych pod katem zawartosci danych personalnych. Zaproponowano algorytmy automatycznego usuwania tych danych, zbadano ich skutecznosc oraz dokonano oceny przydatnosciw systemie wspomagania diagnostyki.
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MEAN SHIFT BASED SEGMENTATION FOR BLEEDING REGIONS IN ENDOSCOPIC VIDEOS
PublicationWith a set of 38 manually marked bleeding regions form endoscopic videos, the authors attempted to find an optimal image segmentation method for reproducing doctor’s markup. Mean shift segmentation combined with HSV histogram segmentation were used as a segmentation method, which was then optimized by tuning the parameters of the method using global optimization algorithm. A target function for measuring the quality of segmentation was...
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METHOD OF TRAINING THE ENDOSCOPIC VIDEO ANALYSIS ALGORITHMS TO MAXIMIZE BOTH ACCURACY AND STABILITY
PublicationIn the article a new training and testing method of endoscopic video analysis algorithms is presented. Classical methods take into account only eciency of recognizing objects on single video frames. Proposed method additionally considers stability of classiers output for real video input. The method is simple and can be trained on data sets created for other solutions. Therefore, it is easily applicable to existing endoscopic video...
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ISSUES OF CLASSIFICATION FUNCTION CONTINUITY IN ENDOSCOPIC VIDEO CLASSIFICATION
PublicationIn the article a new way of analyzing the properties of feature vector functions (FVF) and classiers of images in a video stream is proposed. The general idea is based on focusing of the perceived continuity of the FVF and classier functions. Issues related to creating an exact mathematical model are discussed and a simplied solution is proposed. An exemplary algorithm is evaluated on three exemplary video sequences. The acquired...
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Scene Segmentation Basing on Color and Depth Images for Kinect Sensor
PublicationIn this paper we propose a method for segmenting single images from Kinect sensor by considering both color and depth information. The algorithm is based on a series of edge detection procedures designed for particular features of the scene objects. RGB and HSV color planes are separately analyzed in the first step with Canny edge detector, resulting in overall color edges mask. In depth images both clear boundaries and smooth...
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Endoscopic Videos Deinterlacing and On-Screen Text and Light Flashes Removal and Its Influence on Image Analysis Algorithms' Efficiency
PublicationIn this article, deinterlacing and removing on- screen text and light flashes methods on endoscopic video images are discussed. The research is intended to improve disease recognition algorithms' performance. In the article, four configurations of deinterlacing methods and another four configurations of text and flashes removal methods are described and examined. The efficiency of endoscopic video analysis algorithms is measured...
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PERFORMANCE OF ENDOSCOPIC IMAGE ANALYSIS ALGORITHMS IN LARGE BOWEL VIDEOS PROCESSING
PublicationComputer-assisted endoscopy is a rapidly developing eld of study. Many image anal- ysis algorithms exist, achieving very high rates of eciency at processing single endoscopic images. However, most of them were never tested in processing real-life endoscopic videos. In the article such tests of 16 endoscopy image analysis algorithms are presented and dis- cussed. Tests were performed on two real-life endoscopic videos of a human...
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An Overview of Image Analysis Techniques in Endoscopic Bleeding Detection
PublicationAuthors review the existing bleeding detection methods focusing their attention on the image processing techniques utilised in the algorithms. In the article, 18 methods were analysed and their functional components were identified. The authors proposed six different groups, to which algorithms’ components were assigned: colour techniques, reflecting features of pixels as individual values, texture techniques, considering spatial...
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Real-Time Bleeding Detection in Gastrointestinal Tract Endoscopic Examinations Video
PublicationThe article presents a novel approach to medical video data analysis and recognition of bleedings. Emphasis has been put on adapting pre-existing algorithms dedicated to the detection of bleedings for real-time usage in a medical doctor’s office during an endoscopic examination. A real-time system for analyzing endoscopic videos has been designed according to the most significant requirements of medical doctors. The main goal of...
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Accelerometer-based Human Activity Recognition and the Impact of the Sample Size
PublicationThe presented study focused on the recognition of eight user activities (e.g. walking, lying, climbing stairs) basing on the measurements from an accelerometer embedded in a mobile device. It is assumed that the device is carried in a specific location of the user’s clothing. Three types of classifiers were tested on different sizes of the samples. The influence of the time window (the duration of a single trial) on selected activities...
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Accelerating Video Frames Classification With Metric Based Scene Segmentation
PublicationThis paper addresses the problem of the efficient classification of images in a video stream in cases, where all of the video has to be labeled. Realizing the similarity of consecutive frames, we introduce a set of simple metrics to measure that similarity. To use these observations for decreasing the number of necessary classifications, we propose a scene segmentation algorithm. Performed experiments have evaluated the acquired...
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Research on Tool Temperature Dependence on Lapping Grains Size
PublicationCommonly used as a finishing operation, lapping has been used for achieving ultra-high finishes and close tolerances between mating pieces. Its carried out by applying loose abrasive grains between work and lap surfaces, and causing a relative motion between them resulting in a finish of multi-directional lay. The grains activity (sliding and rolling) in the working gap causes not only the material removal but also the temperature...
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The Influence of Workpiece Hardness on Plate Temperature during One Side Lapping
PublicationLapping leads to a surface with low roughness and high precision. Because of required parts accuracy tool flatness is the key to the successful machining. To avoid its excessive thermal expansion, plate temperature research was taken. The goal was to determine the correlation between the basic lapping conditions and wheel temperature. In work Bulsara et al. authors developed model to estimate the maximum and average temperature...
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Machining process sequencing and machine assignment in generative feature-based CAPP for mill-turn parts
PublicationProcess selection and sequencing, as one of the most complex issues when evaluated from a mathematical point of view and crucial in CAPP, still attract research attention. For the current trend of intelligent manufacturing, machining features (MFs) are the information carriers for workpiece geometry and topology representation. They are basically derived from CAD models and are used by downstream engineering applications. A feature-based...
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Copolymerization of Styrene and Pentadecylphenylmethacrylate (PDPMA): Synthesis, Characterization, Thermomechanical and Adhesion Properties
PublicationThe copolymerization of styrene (St) with a bioderived monomer, pentadecylphenylmethacrylate (PDPMA), via atom transfer radical polymerization (ATRP) was studied in this work.The copolymerization reactivity ratio was calculated using the composition data obtained from1HNMR spectroscopy, applying Kelen-Tudos and Finemann-Ross methods. The reactivity ratio of styrene (r1=0.93) and PDPMA (r2=0.05) suggested random copolymerization...
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Studies on the charge density distribution in p-substituted phenylnitrenium cation
PublicationAniline and its derivatives are known to be mutagenic. This activity is caused by the formation of phenylnitrenium cations during aniline oxidation. Reactivity of the positively charged chemical species can be measured by means of s+ substituent constant. In this paper charge density distribution in p-substituted nitrenium cations and reactivity indices such as, hardness η, electronegativity χ , and electrophilicily ω were analyzed....
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10-Methyl- and 9,10-dimethyl acridinium methyl sulfate
PublicationThe title compounds, C(14)H(12)N(+).CH(3)O(4)S(-), (I), and C(15)H(14)N(+).CH(3)O(4)S(-), (II), respectively, crystallize with the planar 10-methylacridinium or 9,10-dimethylacridinium cations arranged in layers, parallel to the twofold axis in (I) and perpendicular to the 2(1) axis in (II). Adjacent cations in both compounds are packed in a 'head-to-tail' manner. The methyl sulfate anion only exhibits planar symmetry in (II)....
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Zastosowanie wysokopoziomowych języków programowania do wyznaczania nośności przemieszczeniowych pali wkręcanych.
PublicationW artykule podjęta zostaje problematyka współczesnego, bardziej ekonomicznego projektowania pali. Rozwiązania normowe np. PN-83-B-2482, bazują zazwyczaj na wielkościach takich jak stopień zagęszczenia czy stopień plastyczności. Powoduje to, że dane uzyskane bezpośrednio z badań podłoża są korelowane podwójnie. W niniejszym opracowaniu proponuje się, aby korzystając z funkcji transformacyjnych wyznaczać nośność pala bezpośrednio...
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Why Are Left-Handed G-Quadruplexes Scarce?
PublicationG-quadruplexes (G4s) are nucleic acid structures crucial for the regulation of gene expression and genome maintenance. While they hold promise as nanodevice components, achieving desired G4 folds requires understanding the interplay between stability and structural properties, like helicity. Although right-handed G4 structures dominate the experimental data, the molecular basis for this preference over left-handed helicity is unclear....
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Role of cholesterol in substrate recognition by -secretase
Publication-Secretase is an enzyme known to cleave multiple substrates within their transmembrane domains, with the amyloid precursor protein of Alzheimer’s Disease among the most prominent examples. The activity of -secretase strictly depends on the membrane cholesterol content, yet the mechanistic role of cholesterol in the substrate binding and cleavage remains unclear. In this work, we used all-atom molecular dynamics simulations to examine...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublicationWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...