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Search results for: ENERGY OF BINDING
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Obtaining ionic forces by the total-energy tight-binding method
PublicationZastosowanie metody ciasnego wiązania w sformułowaniu nieortogonalnym do obliczania sił atomowych w symulacji metodą dynamiki molekularnej pozwala na stworzenie modelu charakteryzującego się lepszą przenośnością, w porównaniu z potencjałami empirycznymi, którymi posługuje się tradycyjna dynamika molekularna. W niniejszej pracy przedstawiono szczegółowo sposób obliczenia pochodnych elementów macierzy Hamiltona i macierzy nakładania...
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How do sterols determine the antufungal activitiy of amphotericin B? Free energy of binding between the drug and its membrane targets.
PublicationAmphotericin B (AmB) is a well-known polyene antibiotic used to treat systemic fungal infections. It is commonly accepted that the presence of sterols in the membrane is essential for the AmB biological activity, that is, for the formation of transmembrane ion channels. The selective toxicity of AmB for fungal cells is attributed to the fact that it is more potent against fungal cell membranes containing ergosterol than against...
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Binding free energy of selected anticancer compounds to DNA - theoreticalcalculations
PublicationPraca dotyczy swobodnej energii wiązania z DNA trzech związków o działaniu przeciwnowotworowym (mitoksantronu i dwóch pochodnych pirymidoakrydyny). Obliczenia wykorzystywały metody Poissona-Boltzmanna (udział elektrostatyczny) i metody SASA (udział nieelektrostatyczny). W wyniku badań zaproponowano struktury kompleksów jakie tworzą badane ligandy z DNA.
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Computational methods for calculation of binding free energy for ligand-receptor complexes
PublicationAccurate description of the molecular complexes energetic influence is required for understanding of many biological functions carried out by proteins. Therefore, estimation of binding free energy for ligand-receptor complexes is of highest importance for structure-based ligand design and drug discovery approaches.Experimental methods of determination of difference in Gibbs'es free energy have many limitations. Thus, computational...
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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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The saturation of the excess electron binding energy in AlnF3n+1- (n= 1–5) anions
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Markets of Energy (Dezhou)
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Markets of Energy 21/22
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Markets of Energy 2021/22
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Advanced design of energy installations
e-Learning CoursesZapoznanie studentów z metodami projektowania komór spalania kotłów, instalacji do transportu medium oraz urządzeń wchodzących w skład elektrociepłowni.
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Markets of Energy (Dezhou University)
e-Learning CoursesMarkets of Energy course for Dezhou University - materials and online lessons
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Advanced design of energy installations
e-Learning CoursesZapoznanie z metodami projektowania komór spalania kotłów, instalacji do transportu medium oraz urządzeń wchodzących w skład elektrociepłowni.
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TRANSFER OF ELECTRIC ENERGY [2023/24]
e-Learning CoursesCourse content: Basic information on the structure of the power system, the major devices (components) for generation, transmission and distribution of electricity. Active and reactive power generation and their sources. Power supply networks. Tasks, structure, parameters. AC and DC transmission of electricity. Equivalent diagrams of the components of the power system. Steady state load flow calculation: currents, voltage,...
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TRANSFER OF ELECTRIC ENERGY [2022/23]
e-Learning CoursesCourse content: Basic information on the structure of the power system, the major devices (components) for generation, transmission and distribution of electricity. Active and reactive power generation and their sources. Power supply networks. Tasks, structure, parameters. AC and DC transmission of electricity. Equivalent diagrams of the components of the power system. Steady state load flow calculation: currents, voltage,...
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TRANSFER OF ELECTRIC ENERGY [2021/22]
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TRANSFER OF ELECTRIC ENERGY [2024/25]
e-Learning CoursesCourse content: Basic information on the structure of the power system, the major devices (components) for generation, transmission and distribution of electricity. Active and reactive power generation and their sources. Power supply networks. Tasks, structure, parameters. AC and DC transmission of electricity. Equivalent diagrams of the components of the power system. Steady state load flow calculation: currents, voltage, power,...
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Advanced design of energy installations | Project
e-Learning CoursesZapoznanie z metodami projektowania komór spalania kotłów, instalacji do transportu medium oraz urządzeń wchodzących w skład elektrociepłowni.
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Condition monitoring of energy installations IDESII
e-Learning CoursesMeasurement errors and uncertainties. Industrial measurements in the energy industry. Measuring devices. The basics of control in industry. Measurement characteristics in complex energy systems. Distributed Control System (DCS) (KSR).
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TRANSFER OF ELECTRIC ENERGY [2024/25]
e-Learning CoursesCourse content: Basic information on the structure of the power system, the major devices (components) for generation, transmission and distribution of electricity. Active and reactive power generation and their sources. Power supply networks. Tasks, structure, parameters. AC and DC transmission of electricity. Equivalent diagrams of the components of the power system. Steady state load flow calculation: currents, voltage,...
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High Energy Quality of Buildings 2022/23
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Physical and chemical basis of energy generation
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High Energy Quality of Buildings 2023/24
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High Energy Quality of Buildings 2024/25
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[Soft Skills] Decentralized energy systems. Social aspects of energy production and use
e-Learning Courses{mlang pl} Dyscyplina: soft skills Zajęcia obowiązkowe dla doktorantów II roku, Prowadzący: dr inż. Andrzej Augusiak, doc. PG Liczba godzin: 10 Forma zajęć: {mlang} {mlang en} Discipline: soft skills Obligatory course for 2nd-year PhD students Academic teacher: dr inż. Andrzej Augusiak, doc. PG Total hours of training: 10 teaching hours Course type: {mlang}
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Physical and chemical basis of energy generation - 2023
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Fundamentals of Power Electronics [Energy Technologies][2020/21]
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Physical and chemical basis of energy generation - 2024
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Fundamentals of Power Electronics [Energy Technologies][2022/23]
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Transfer of Electric Energy Dezhou University 2023/2024
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Decentralized energy systems. Social aspects of energy production and use (10h, 2 ECTS credits)
e-Learning CoursesThe main aim of the course is to introduce students to the socio-political aspects of the decentralization of energy systems. The motivation behind these changes is not only due to technological developments or economic issues. The main driving force are wider social and political trends. Many energy supply projects that are being developed and implemented today assume an active role for consumers in energy production, who become...
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[Soft Skills] Decentralized energy systems. Social aspects of energy production and use (2023/2024)
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[Soft Skills] Decentralized energy systems. Social aspects of energy production and use [2022/23]
e-Learning Courses{mlang pl} Dyscyplina: soft skills Zajęcia obowiązkowe dla doktorantów II roku, Prowadzący: dr inż. Andrzej Augusiak, doc. PG Liczba godzin: 10 Forma zajęć: {mlang} {mlang en} Discipline: soft skills Obligatory course for 2nd-year PhD students Academic teacher: dr inż. Andrzej Augusiak, doc. PG Total hours of training: 10 teaching hours Course type: {mlang}
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Fundamentals of Company Functioning, Energy Technologies, lato 2022/2023
e-Learning CoursesThe scope of the subject is to present the foundations of company functioning to enable to overall understanding of how company is active in the environment and enhance the understanding of internal and external relationship evident in organizations.
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Fundamentals of Company Functioning, Energy Technologies, lato 2021/2022
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Fundamentals of Company Functioning, Energy Technologies, lato 2023/2024
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Fundamentals of Company Functioning, Energy Technologies, lato 2022/2023
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Physical and chemical basis of energy generation - GT 2021-2022
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Fundamentals of Power Electronics [Energy Technologies][EE][I][2023/24]
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Physical and chemical basis of energy generation - GT 2021-2022 laboratory
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Advanced design of energy installations, P, MiBM, sem. 07, zimowy 22/23
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Fundamentals of Automatics L, Energy Technologies, sem. 05, zimowy 22/23, PG_00042102
e-Learning CoursesFundamentals of Automatics 2022
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Advanced design of energy installations, W MiBM, sem. 07, zimowy 22/23
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Modelling and Simulation of Control Systems Applied in Energy Technologies, W,L, Energetyka, sem.05, zimowy 2024/2025 (PG_00042105)
e-Learning CoursesThis course is titled Modelling and Simulation of Control Systems Applied in Energy Technologies intended for seventh-semester students in the BSc program in Power Engineering, specializing in Energy Technologies.
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Positron binding to alkali-metal hydrides: The role of molecular vibrations
PublicationThe bound vibrational levels for J=0 have been computed for the series of alkali-metal hydride molecules from LiH to RbH, including NaH and KH. For all four molecules the corresponding potential-energy curves have been obtained for each isolated species and for its positron-bound complex (e+XH). It is found that the calculated positron affinity values strongly depend on the molecular vibrational state for which they are obtained...
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Specific Binding of Cholesterol to the Amyloid Precursor Protein: Structure of the Complex and Driving Forces Characterized in Molecular Detail
PublicationC99 is the C-terminal membrane-bound fragment of the amyloid precursor protein that is cleaved by γ-secretase to release Aβ peptides, the hallmark of Alzheimer’s disease (AD). Specific interactions of C99 with cholesterol have been proposed to underlie the recognized role of cholesterol in promoting amyloidogenesis. By using molecular dynamics simulations, we studied cholesterol binding to C99 in a lipid bilayer. We determined...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublicationF1-ATPase is a motor protein that couples the rotation of its rotary γ subunit with ATP synthesis or hydrolysis. Single-molecule experiments indicate that nucleotide binding and release events occur almost simultaneously during the synthesis cycle, allowing the energy gain due to spontaneous binding of ADP to one catalytic β subunit to be directly harnessed for driving the release of ATP from another rather than being dissipated...
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Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
PublicationThe dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties...
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Low-Barrier Hydrogen Bond Determines Target-Binding Affinity and Specificity of the Antitubercular Drug Bedaquiline
PublicationThe role of short strong hydrogen bonds (SSHB) in ligand-target binding remains largely unexplored, thereby hin- dering a potentially important avenue in the rational drug de- sign. Here, we investigate the interaction between bedaquiline (Bq), a potent anti-tuberculosis drug, and the mycobacterial ATP synthase, to unravel the role of a specific hydrogen bond to a conserved acidic residue in the target affinity and specificity....
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Membrane Sterols Modulate the Binding Mode of Amphotericin B without Affecting Its Affinity for a Lipid Bilayer
PublicationMembrane-active antibiotics are known to selectively target certain pathogens based on cell membrane properties, such as fluidity, lipid ordering, and phase behavior. These are in turn modulated by the composition of a lipid bilayer and in particular by the presence and type of membrane sterols. Amphotericin B (AmB), the golden standard of antifungal treatment, exhibits higher activity toward ergosterol-rich fungal membranes, which...