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Search results for: covid-19 molecular docking multi-epitopes vaccinesmm-pbsa/mm-gbsa analysis sars-cov-2 variants
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Sensory analysis of confectionery products.
Open Research DataThe data set presents the results of the sensory analysis of confectionery products, which was carried out by the sensory profiling analysis method based on the PN-ISO 11035: 1999 standard – “Sensory analysis - Identification and selection of descriptors for determining the sensory profile using multivariate methods”. The method was used to evaluate...
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Preference-based evolutionary multi-objective optimization in ship weather routing
PublicationIn evolutionary multi-objective optimization (EMO) the aim is to find a set of Pareto-optimal solutions. Such approach may be applied to multiple real-life problems, including weather routing (WR) of ships. The route should be optimal in terms of passage time, fuel consumption and safety of crew and cargo while taking into account dynamically changing weather conditions. Additionally it must not violate any navigational constraints...
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Analysis of multi-class pharmaceuticals in fish tissues by ultra-high-performance liquid chromatography tandem mass spectrometry
PublicationA new sensitive method based on pressurized liquid extraction (PLE) and purification by gel permeation chromatography (GPC) prior to ultra-high-performance liquid chromatography coupled to tandem mass spectrometry (UHPLC–MS/MS) was developed for the determination in fish homogenate, liver and muscle of twenty pharmaceuticals compounds and metabolites from seven commonly used therapeutic families. An extensive matrix effect evaluation...
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Elastic multi-layer resilient IP-over-Flexgrid networking: Detailed cost analysis with bandwidth-variable transponders
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Fast Multi-Objective Antenna Design Through Variable-Fidelity EM Simulations
PublicationA technique for fast multi-objective antenna optimization is introduced. A kriging interpolation surrogate constructed from sampled coarse-mesh EM simulations is utilized by multi-objective evolutionary algorithm (MOEA) to obtain the initial Pareto front approximation. The surrogate is defined in a subset of the original design space, determined by means of independently optimized individual objectives. Response correction techniques...
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Multi-level governance w procesie ustanowienia Wymiaru Północnego Unii Europejskiej
PublicationArtykuł ukazuje proces podejmowania decyzji w celu ustalenia Wymiaru Północnego w kontekście multi-level governance. Analiza koncentruje się na instytucjonalnych i proceduralnych aspektach wertykalnego przekazania władzy. Jej wyniki wykazały właściwości wielopoziomowego sprawowania rządów w fazie powołania zewnętrznej inicjatywy makroregionalnej Unii Europejskiej. Pozwoliły one także na włączenie się do debaty na temat możliwości...
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Geometry optimization of steroid sulfatase inhibitors - the influence on the free binding energy with STS
PublicationIn the paper we review the application of two techniques (molecular mechanics and quantum mechanics) to study the influence of geometry optimization of the steroid sulfatase inhibitors on the values of descriptors coded their chemical structure and their free binding energy with the STS protein. We selected 22 STS-inhibitors and compared their structures optimized with MM+, PM7 and DFT B3LYP/6–31++G* approaches considering separately...
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Investigations on mixture preparation for two phase adiabatic pressure drop of R134a flowing in 5 mm diameter channel
PublicationThe article presents detailed two-phase adiabatic pressure drops data for refrigerant R134a. Study cases have been set for a mass flux varying from 200 to 400 kg/m2 s, at the saturation temperature of 19.4 ◦C. Obtained experimental data was compared with the available correlations from the literature for the frictional pressure drop during adiabatic flow. Influence of mixture preparation on pressure drop was investigated, for...
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Extracellular Matrix Proteins Expression Profiling in Chemoresistant Variants of the A2780 Ovarian Cancer Cell Line
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P-666 Detecting gene variants correlated with MII oocytes developed during ovarian stimulation
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Strategies for computationally feasible multi-objective simulation-driven design of compact RF/microwave components
PublicationMulti-objective optimization is indispensable when possible trade-offs between various (and usually conflicting) design objectives are to be found. Identification of such design alternatives becomes very challenging when performance evaluation of the structure/system at hand is computationally expensive. Compact RF and microwave components are representative examples of such a situation: due to highly compressed layouts and considerable...
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The melatonin-producing system is fully functional in retinal pigment epithelium (ARPE-19)
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Molecular Umbrellas Modulate the Selective Toxicity of Polyene Macrolide Antifungals
PublicationAntifungal polyene macrolide antibiotics Amphotericin B (AmB) and Nystatin (NYS) were conjugated through the ω-amino acid linkers with diwalled “molecular umbrellas” composed of spermidine-linked deoxycholic or cholic acids. The presence of “umbrella” substituents modulated biological properties of the antibiotics, especially their selective toxicity. Some of the AmB-umbrella conjugates demonstrated antifungal in vitro activity...
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Dissociative multi-photon ionization of isolated uracil and uracil-adenine complexes
PublicationRecent multi-photon ionization (MPI) experiments on uracil revealed a fragment ion at m/z 84 that was proposed as a potential marker for ring opening in the electronically excited neutral molecule. The present MPI measurements on deuterated uracil identify the fragment as C3H4N2O+ (uracil+ less CO), a plausible dissociative ionization product from the theoretically predicted open-ring isomer. Equivalent measurements on thymine...
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Influence of bio-polyols with different molecular weight on properites of PUR-PIR foams
Open Research DataThis work attempts to validate the possibility of replacing petrochemical polyols with previously synthesized bio-polyols and their impact on the structure and properties of rigid polyurethane-polyisocyanurate (PUR-PIR). The influence of bio-polyols addition on foam properties was investigated by mechanical testing, Fourier transform infrared spectroscopy...
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Karol Grębowski dr inż.
PeopleKarol Grębowski (M.Sc.) works as an assistant at the Department of Technical Fundamentals of Architecture Design of the Faculty of Architecture at Gdansk University of Technology. His scientific research deals with dynamic phenomena occurring during the vibration of structures, bridges, and studies the design methodology of the elements forming passive protection system of the vehicles degraded by struck or explosion in the context...
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A multithreaded CUDA and OpenMP based power‐aware programming framework for multi‐node GPU systems
PublicationIn the paper, we have proposed a framework that allows programming a parallel application for a multi-node system, with one or more GPUs per node, using an OpenMP+extended CUDA API. OpenMP is used for launching threads responsible for management of particular GPUs and extended CUDA calls allow to manage CUDA objects, data and launch kernels. The framework hides inter-node MPI communication from the programmer who can benefit from...
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Multi-GPU UNRES for scalable coarse-grained simulations of very large protein systems
PublicationGraphical Processor Units (GPUs) are nowadays widely used in all-atom molecular simulations because of the advantage of efficient partitioning of atom pairs between the kernels to compute the contributions to energy and forces, thus enabling the treatment of very large systems. Extension of time- and size-scale of computations is also sought through the development of coarse-grained (CG) models, in which atoms are merged into extended...
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Hydration of N-Hydroxyurea from Ab Initio Molecular Dynamics Simulations
PublicationN-Hydroxyurea (HU) is an important chemotherapeutic agent used as a first-line treatment in conditions such as sickle cell disease and β-thalassemia, among others. To date, its properties as a hydrated molecule in the blood plasma or cytoplasm are dramatically understudied, although they may be crucial to the binding of HU to the radical catalytic site of ribonucleotide reductase, its molecular target. The purpose of this work...
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Expedited Yield Optimization of Narrow- and Multi-Band Antennas Using Performance-Driven Surrogates
PublicationUncertainty quantification is an important aspect of engineering design, also pertaining to the development and performance evaluation of antenna systems. Manufacturing tolerances as well as other types of uncertainties, related to material parameters (e.g., substrate permittivity) or operating conditions (e.g., bending) may affect the antenna characteristics. In the case of narrow- or multi-band antennas, this usually leads to...
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Quest for the Molecular Basis of Improved Selective Toxicity of All-Trans Isomers of Aromatic Heptaene Macrolide Antifungal Antibiotics
PublicationThree aromatic heptaene macrolide antifungal antibiotics, Candicidin D, Partricin A (Gedamycin) and Partricin B (Vacidin) were subjected to controlled cis-trans to all trans photochemical isomerization. The obtained all-trans isomers demonstrated substantially improved in vitro selective toxicity in the Candida albicans cells: human erythrocytes model. This effect was mainly due to the diminished hemotoxicity. The molecular modeling...
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n-butyl 2-(3-chloro-1,2-dihydropyrazin-2-ylidene)-2-cyanoacetate
PublicationStrukturę C11H12ClN3O2 wyznaczono metodą rentgenowskiej analizy strukturalnej. Geometria i długości wiązań w pierścieniu pirazynowym są typowe dla tej klasy związków. Cała cząsteczka, poza ogonem n-butylowym, jest płaska (r.m.s. 0.0131(1)Å). Występujące intramolekularne wiązanie wodorowe N2-H2BO1 tworzy S(6) pierścień stabilizując całą cząsteczkę. W sieci krystalicznej obserwuje się nieuporządkowanie statyczne dla reszty...
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Thresholding Strategies for Large Scale Multi-Label Text Classifier
PublicationThis article presents an overview of thresholding methods for labeling objects given a list of candidate classes’ scores. These methods are essential to multi-label classification tasks, especially when there are a lot of classes which are organized in a hierarchy. Presented techniques are evaluated using the state-of-the-art dedicated classifier on medium scale text corpora extracted from Wikipedia. Obtained results show that the...
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Determination of leakage inductances of multi-winding and single-phase transformer
PublicationThis paper presents the method for determination of leakage inductances of single-phase and multi-winding transformer. The matrix of leakage inductances takes into account leakage self and also leakage mutual magnetic couplings. It is assumed that there is a flux common to all windings and several leakage fluxes referred to a particular winding. The flux linkages of each coil needed fo calculation of leakage inductances was computed...
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Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublicationThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
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Multi-objective optimization for assessment of topological modification in UWB antennas
PublicationThis paper addresses an issue of systematic and rigorous assessment of effects of topological modifications on the performance of compact UWB antennas. Application of fast surrogate-assisted multi-objective optimization procedures allows us for obtaining, in a practically acceptable timeframe, a set of designs representing the best possible trade-offs between conflicting objectives (here, antenna size minimization and reduction...
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Approximate Quality Criteria for Difficult Multi-Objective Optimization Problems
PublicationThis paper introduces approximate analytic quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO) procedures. We present a summary of extensive research into computing. In the performed comparative study we take into account the various approaches of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces; where some executive criteria,...
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Rotational Design Space Reduction for Cost-Efficient Multi-Objective Antenna Optimization
PublicationCost-efficient multi-objective design of antenna structures is presented. Our approach is based on design space reduction algorithm using auxiliary single-objective optimization runs and coordinate system rotation. The initial set of Pareto-optimal solutions is obtained by optimizing a response surface approximation model established in the reduced space using coarse-discretization EM simulation data. The optimization engine is...
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Low-cost multi-objective optimization and experimental validation of UWB MIMO antenna
PublicationPurpose–The purpose of this paper is to validate methodologies for expedited multi-objective designoptimization of complex antenna structures both numerically and experimentally.Design/methodology/approach–The task of identifying the best possible trade-offs between theantenna size and its electrical performance is formulated as multi-objective optimization problem.Algorithmic frameworks are described for finding Pareto-optimal...
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Multi-layered tissue head phantoms for noninvasive optical diagnostics
PublicationExtensive research in the area of optical sensing for medical diagnostics requires development of tissue phantoms with optical properties similar to those of living human tissues. Development and improvement of in vivo optical measurement systems requires the use of stable tissue phantoms with known characteristics, which are mainly used for calibration of such systems and testing their performance over time. Optical and mechanical...
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Synthesis, Molecular Structure, Anticancer Activity, and QSAR Study of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)Benzenesulfonamide Derivatives
PublicationA series of N-(aryl/heteroaryl)-4-(1H-pyrrol-1-yl)benzenesulfonamides were synthesized from 4-amino-N-(aryl/heteroaryl)benzenesulfonamides and 2,5-dimethoxytetrahydrofuran. All the synthesized compounds were evaluated for their anticancer activity on HeLa, HCT-116, and MCF-7 human tumor cell lines. Compound 28, bearing 8-quinolinyl moiety, exhibited the most potent anticancer activity against the HCT-116, MCF-7, and HeLa cell lines,...
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Low-Cost EM-Simulation-Driven Multi-Objective Optimization of Antennas
PublicationA surrogate-based method for efficient multi-objective antenna optimization is presented. Our technique exploits response surface approximation (RSA) model constructed from sampled low-fidelity antenna model (here, obtained through coarse-discretization EM simulation). The RSA model enables fast determination of the best available trade-offs between conflicting design goals. A low-cost RSA model construction is possible through...
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Iwona Nowakowska dr
PeopleAssistant Professor at The Maria Grzegorzewska University Institute of Psychology. Graduate of Psychology (University of Warsaw, 2019), and PhD in this field (Maria Grzegorzewska University, 2022). Conducted research in the fields of: social and clinical psychology and individual differences. Her current research activity concentrates on prosociality (volunteering, philanthropy, socially responsible behaviors) and their correlates. She...
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[N,N'-Bis(2,6-diisopropylphenyl)pentane-2,4-diamine(1-)-2[kappa]2N,N']-[mu]2-chlorido-1:2[kappa]2Cl:Cl-chlorido-2[kappa]Cl-bis(1,2-dimethoxyethane-1[kappa]2O,O')iron(II)lithium
PublicationIn the title compound, [FeLi(C29H41N2)Cl2(C4H10O2)2], theFeII atom is coordinated by two N and two Cl atoms,generating a distorted FeN2Cl2 tetrahedral geometry. Additionally,one of the chloride atoms bridges to a lithium ion,which is solvated by two dimethoxyethane molecules and iscoordinated in a distorted trigonal-bipyramidal environment.The central Fe, Cl (*2) and Li atoms are coplanar with amaximum deviation of 0.034 A ° .
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Diagnostyka procesów [st. niestacjonarne][2018/19]
e-Learning CoursesStudia niestacjonarne II st, semestr 2
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Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-GlcNAc
PublicationGlucosamine-6-phosphate synthase (EC 2.6.1.16) is responsible for catalysis of the first and practically irreversible step in hexosamine metabolism. The final product of this pathway, uridine 5 diphospho Nacetyl- d-glucosamine (UDP-GlcNAc), is an essential substrate for assembly of bacterial and fungal cell walls. Moreover, the enzyme is involved in phenomenon of hexosamine induced insulin resistance in type II diabetes, which...
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Dawid Ryś dr hab. inż.
PeopleCourses PRINCE2® Foundation Certificate in Project Management Tire-Pavement Interaction course Micromechanical Analysis of Asphalt Concrete
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Geometria wykreślna II 2018/19
e-Learning CoursesKurs łączy w sobie elementy kształcenia tradycyjnego z e-nauczaniem. Przeznaczony jest dla studentów kierunku Architektura, sem. 2, studia inżynierskie I stopnia. Tematyka obejmuje zagadnienia inżynierskie w rzucie cechowanym, odwzorowania perspektywiczne oraz zagadnienia dotyczące powierzchni (tworzenie, przekroje, przenikania, modelowanie 3D)
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Approximate Criteria for the Evaluation of Truly Multi-Dimensional Optimization Problems
PublicationIn this paper we propose new improved approximate quality criteria useful in assessing the efficiency of evolutionary multi-objective optimization (EMO). In the performed comparative study we take into account the various EMO algorithms of the state-of-the-art, in order to objectively assess the EMO performance in highly dimensional spaces. It is well known that useful executive criteria, such as those based on the true Pareto...
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Role of miR-15b/16–2 cluster network in endometrial cancer: An in silico pathway and prognostic analysis
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Evaluative analysis of 2- and 3-level DC/DC converters for high-voltage high-power applications
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A Generalized SDP Multi-Objective Optimization Method for EM-Based Microwave Device Design
PublicationIn this article, a generalized sequential domain patching (GSDP) method for efficient multi-objective optimization based on electromagnetics (EM) simulation is proposed. The GSDP method allowing fast searching for Pareto fronts for two and three objectives is elaborated in detail in this paper. The GSDP method is compared with the NSGA-II method using multi-objective problems in the DTLZ series, and the results show the GSDP method...
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Reactive imines: Addition of 2-aminopyrimidine to the imine bond and isolation of the aminal from the equilibrium mixture aminal/imine
PublicationThe reaction between o-vanillin and 2-aminopyrimidine leads to the formation of a single crystalline product: aminal, 1, which results from the reaction of the initially formed imine with 2-aminopyrimidine. The reaction was followed by the NMR spectroscopy. VT NMR studies prove that in solution two major species are observed: aminal and imine and their ratio depends on the time or/and temperature with the imine content increasing...
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In the search for experimental and quantumchemical evidence for zwitterionic nature of (2 E )-3-[4-(dimethylamino)phenyl]-2-nitroprop-2-enenitrile – An extreme example of donor–π–acceptor push–pull molecule
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Magnetic Signature Description of Ellipsoid-Shape Vessel Using 3D Multi-Dipole Model Fitted on Cardinal Directions
PublicationThe article presents a continuation of the research on the 3D multi-dipole model applied to the reproduction of magnetic signatures of ferromagnetic objects. The model structure has been modified to improve its flexibility - model parameters determined by optimization can now be located in the cuboid contour representing the object's hull. To stiffen the model, the training dataset was expanded to data collected from all four cardinal...
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Computationally Efficient Multi-Objective Optimization of and Experimental Validation of Yagi-Uda Antenna
PublicationIn this paper, computationally efficient multi-objective optimization of antenna structures is discussed. As a design case, we consider a multi-parameter planar Yagi-Uda antenna structure, featuring a driven element, three directors, and a feeding structure. Direct optimization of the high-fidelity electromagnetic (EM) antenna model is prohibitive in computational terms. Instead, our design methodology exploits response surface...
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Carbonic anhydrase inhibitors. Synthesis, and molecular structure of novel series N-substituted N'-(2-arylmethylthio-4-chloro-5- methylbenzenesulfonyl)guanidines and their inhibition of human cytosolic isozymes I and II and the transmembrane tumor-associated isozymes IX and XII
PublicationA series of novel N-substituted N'-(2-arylmethylthio-4-chloro-5-methylbenzenesulfonyl)guanidines 9 e41 have been synthesized and investigated as inhibitors of four isoforms of zinc enzyme carbonic anhydrase (CA.EC 4.2.1.1), that is the cytosolic CA I and II, and cancer-associated isozymes CA IX and XII. Against the human CA I investigated compounds showed KI in the range of 87e6506 nM, toward hCA II ranging from 7.8 to 4500 nM,...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Multi-objective optimization of the ORC axial turbine for a waste heat recovery system working in two modes: cogeneration and condensation
PublicationDue to the demand of the district heating network and electric power grid ORC turbines can operate in the condensation and cogeneration modes. This approach requires the design of an expander which is characterized by high efficiency in each mode of operation. The paper is devoted to a multi-objective efficiency optimization of a one stage axial ORC turbine working on MM (Hexamethyldisiloxane). An Implicit Filtering algorithm (IF)...
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Morphological and molecular genetic diversity analysis using SSR markers in Jackfruit (Artocarpus heterophyllus Lam.) genotypes for pulp colour
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