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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Valence and Ionic Lowest-Lying Electronic States of Isobutyl Formate Studied by High-Resolution Vacuum Ultraviolet Photoabsorption, Photoelectron Spectroscopy, and Ab Initio Calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of isobutyl formate, C5H10O2, yet reported is presented over the energy range 4.5−10.7 eV (275.5−118.0 nm) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series observed in the photoabsorption spectrum have been assigned in accordance with new ab initio calculations of the vertical excitation energies and oscillator...
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Valence and ionic lowest-lying electronic states of small esters studied by high resolution vacuum ultraviolet photoabsorption, photoelectron spectroscopy and ab initio calculations
PublikacjaEsters are an important class of oxygenated volatile organic compounds used in food flavorings, perfumes and other cosmetic products. They are present in fruits and pheromones and are emitted to the atmosphere naturally. Esters are also formed in the atmosphere as a product of the oxidation of ethers. Some of them form poly-molecule chains and are used in plastics. Phosphoesters form DNA backbone, while nitroesters are known for...
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APPLICATION OF THE THEORY OF SEMI-MARKOV PROCESSES TO DETERMINE A LIMITING DISTRIBUTION OF THE PROCESS OF CHANGES OF ABILITY AND INABILITY STATES OF FUEL SUPPLY SYSTEMS IN HEAVY FUEL DIESEL ENGINES
PublikacjaThe paper presents applicability of the theory of semi-Markov processes to determine a limiting distribution of the process of changes of technical states of fuel systems for marine engines running on heavy fuel oils. The proposed study of this process includes the components of such fuel systems like: 1 - injectors, 2 - high pressure hoses, 3 - injection pumps, 4 - low pressure hoses, 5 – fine filters, 6 - coarse filters, 7 – fuel-feed...
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Dipole-bound anions supported by charge-transfer interaction: Anionic states of HnF3?nN ? BH3 and H3N ? BHnF3?n (n = 0, 1, 2, 3)
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Eksploatacyjne obciążenia śrub napędowych pogłębiarek różnych typów w podstawowych stanach ich eksploatacji = Operational loads of propellers of different dredgers types in main service states
PublikacjaArtykuł przedstawia wyniki badań eksploatacyjnych dotyczących jednego z najważniejszych odbiorników energii mechanicznej na pogłębiarkach: śrub napędowych. Badania eksploatacyjne obejmowały pomiary parametrów charakteryzujących obciążenia śrub napędowych pogłębiarek w dwóch podstawowych stanach ich eksploatacji: roboty pogłębiarskie i pływanie swobodne. Przedstawione w pracy wyniki obejmują 10 pogłębiarek (8 pogłębiarek ssących...
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Valence and ionic lowest-lying electronic states of ethyl formate as studied by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy, and ab initio calculations
PublikacjaThe highest resolution vacuum ultraviolet photoabsorption spectrum of ethyl formate, C2H5OCHO, yet reported is presented over the wavelength range 115.0–275.5 nm (10.75–4.5 eV) revealing several new spectral features. Valence and Rydberg transitions and their associated vibronic series, observed in the photoabsorption spectrum, have been assigned in accordance with new ab initio calculations of the vertical excitation energies...
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Measurements of photoionization of mercury atoms into the 6s 2S1/2, 5d96s2 2D5/2 and 5d96s2 2D3/2 ionic states over the energy range from 10.5 eV to 18.7 eV
PublikacjaPhotoionization of mercury atoms into the three lowest ionic states, 5d106s 2S1/2, 5d96s2 2D5/2 and 5d96s2 2D3/2 has been studied in the photon energy ranges from their respective thresholds to 18.7 eV. The photoionization spectra were obtained with high energy resolution at an angle of 0° with respect to the polarization vector of the photon beam. The high energy resolution and sensitivity achieved in the measurements permitted...
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Endohedral gallide cluster superconductors and superconductivity in ReGa5
PublikacjaWe present transition metal-embedded (T@Gan) endohedral Ga clusters as a favorable structural motif for superconductivity and develop empirical, molecule-based, electron counting rules that govern the hierarchical architectures that the clusters assume in binary phases. Among the binary T@Gan endohedral cluster systems, Mo8Ga41, Mo6Ga31, Rh2Ga9, and Ir2 Ga9 are all previously known superconductors. The well-known exotic superconductor...
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mRNA adenosine methylase (MTA) deposits m 6 A on pri-miRNAs to modulate miRNA biogenesis in Arabidopsis thaliana
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Lessons from application of the UNRES force field to predictions of structures of CASP10 targets
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A method for optimizing potential-energy functions by a hierarchical design of the potential-energy landscape: Application to the UNRES force field
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Recent improvements in prediction of protein structure by global optimization of a potential energy function
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Folding kinetics of WW domains with the united residue force field for bridging microscopic motions and experimental measurements
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Physics-based protein-structure prediction using a hierarchical protocol based on the UNRES force field: Assessment in two blind tests
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Conformation-family Monte Carlo: A new method for crystal structure prediction
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Population dynamics of Baltic herring since the Viking Age revealed by ancient DNA and genomics
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Quantum communication complexity advantage implies violation of a Bell inequality
PublikacjaWe obtain a general connection between a quantum advantage in communication complexity and non-locality. We show that given any protocol offering a (sufficiently large) quantum advantage in communication complexity, there exists a way of obtaining measurement statistics which violate some Bell inequality. Our main tool is port-based teleportation. If the gap between quantum and classical communication complexity can grow arbitrarily...
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Effect of electron count and chemical complexity in the Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor
PublikacjaHigh-entropy alloys are made from random mixtures of principal elements on simple lattices, stabilized by a high mixing entropy. The recently discovered body-centered cubic (BCC) Ta-Nb-Hf-Zr-Ti high-entropy alloy superconductor appears to display properties of both simple crystalline intermetallics and amorphous materials; e.g., it has a well-defined superconducting transition along with an exceptional robustness against disorder....
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The supramolecular organization of self-assembling chlorosomal bacteriochlorophyll c, d, or e mimics
PublikacjaBacteriochlorophylls (BChls) c, d, and e are the main light-harvesting pigments of green photosynthetic bacteria that self-assemble into nanostructures within the chlorosomes forming the most efficient antennas of photosynthetic organisms. All previous models of the chlorosomal antennae, which are quite controversially discussed because no single crystals could be grown so far from these organelles, involve a strong hydrogen-bonding...
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Torsional elasticity and energetics of F1-ATPase
PublikacjaFoF1-ATPase is a rotary motor protein synthesizing ATP from ADP driven by a cross-membrane proton gradient. The proton flow through the membrane-embedded Fo generates the rotary torque that drives the rotation of the asymmetric shaft of F1. Mechanical energy of the rotating shaft is used by the F1 catalytic subunit to synthesize ATP. It was suggested that elastic power transmission with transient storage of energy in some compliant...
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How acidic amino acid residues facilitate DNA target site selection
PublikacjaDespite the negative charge of the DNA backbone, acidic residues (Asp/Glu) commonly participate in the base readout, with a strong preference for cytosine. In fact, in the solved DNA/protein structures, cytosine is recognized almost exclusively by Asp/Glu through a direct hydrogen bond, while at the same time, adenine, regardless of its amino group, shows no propensity for Asp/Glu. Here, we analyzed the contribution of Asp/Glu...
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Molecular mechanism and energetics of coupling between substrate binding and product release in the F 1 -ATPase catalytic cycle
PublikacjaF1-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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Large Hall and Nernst responses from thermally induced spin chirality in a spin-trimer ferromagnet
PublikacjaThe long-range order of noncoplanar magnetic textures with scalar spin chirality (SSC) can couple to conduction electrons to produce an additional (termed geometrical or topological) Hall effect. One such example is the Hall effect in the skyrmion lattice state with quantized SSC. An alternative route to attain a finite SSC is via the spin canting caused by thermal fluctuations in the vicinity of the ferromagnetic ordering transition....
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Crystal structures of the DsbG disulfide isomerase reveal an unstable disulfide
PublikacjaDsb proteins control the formation and rearrangement of disulfide bonds during the folding of secreted and membrane proteins in bacteria. DsbG, a member of this family, has disulfide bond isomerase and chaperone activity. Here, we present two crystal structures of DsbG at 1.7- and 2.0-Angstrom resolution that are meant to represent the reduced and oxidized forms, respectively. The oxidized structure, however, reveals a mixture...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Low-dimensional bound entanglement with one-way distillable cryptographic key
PublikacjaIn this paper, we provide a class of bound entangled states that have positive distillable secure key rate. The smallest state of this kind is 4 circle times 4, which shows that peculiar security contained in bound entangled states does not need high-dimensional systems. We show that for these states a positive key rate can be obtained by one-way Devetak-Winter (DW) protocol. Subsequently, the volume of bound entangled key-distillable...
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Excited state properties of a series of molecular photocatalysts investigated by time dependent density functional theory.
PublikacjaTime dependent density functional theory calculations are applied on a series of molecular photocatalysts of the type [(tbbpy)2M1(tpphz)M2X2]2+ (M1 = Ru, Os; M2 = Pd, Pt; X = Cl, I) in order to provide information concerning the photochemistry occurring upon excitation of the compounds in the visible region. To this aim, the energies, oscillator strengths and orbital characters of the singlet and triplet excited states are investigated....
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A few steps more towards NPT bound entanglement
PublikacjaIn this paper, existence of bound entangled states with nonpositive partial transpose (NPT) is considered. As one knows, existence of such states would in particular imply nonadditivity of distillable entanglement. Moreover, it would rule out a simple mathematical description of the set of distillable states. The particular state, known to be 1-copy nondistillable and supposed to be bound entangled, is considered. The problem of...
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The Efficiency and Productivity Evaluation of National Innovation Systems in Europe
PublikacjaPurpose: An efficient innovation system currently plays a crucial role in creating competitive prevalence, contributing to the economic growth of individual states. The innovation system is influenced by many socioeconomic factors, including in international rankings of innovativeness of economies. These classifications have some limitations. Primarily, they do not examine the efficiency, which means they do not analyze the...
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Optimization of the femtosecond laser impulse for excitation and the Spin-Orbit mediated dissociation in the NaRb Dimer
PublikacjaWe study the dynamics of multiple coupled states under the influence of an arbitrary time-dependent external field to investigate the femtosecond laser-driven excitation and the spin-orbit mediated dissociation in the NaRb dimer. In this process, the dimer is excited from the ground triplet state 1^3Sigma+ to the 1^3Pi state using the femtosecond laser impulse and the spin-orbit coupling between the 1^3Pi and 2^1Sigma+ states results...
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A simple test for quantum channel capacity
PublikacjaBased on state and channel isomorphism we point out that semidefiniteprogramming can be used as a quick test for nonzero one-way quantum channelcapacity. This can be achieved by searching for symmetric extensions of statesisomorphic to a given quantum channel. With this method we provide examplesof quantum channels that can lead to high entanglement transmission but stillhave zero one-way capacity, in particular, regions of symmetric...
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Determination of probabilities defining safety of a sea-going ship during performance of a transportation task in stormy weather conditions
PublikacjaThe paper presents the possibility of applying the theory of semi-Markov processes to determine the limiting distribution for the process of changes of technical states being reliability states of the systems of sea-going ships significantly affecting safety of such ships, which include main engine, propeller and steering gear. The distribution concerns the probabilities of occurrence of the said states defined for a long time...
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Continuum wave functions for estimating the electric dipole moment: Calculation based on a multiconfiguration Dirac-Hartree-Fock approximation
PublikacjaThe multiconfiguration Dirac-Hartree-Fock method is employed to calculate the continuum electron wave functions, which are then used to estimate their contribution to the atomic electric dipole moment (EDM) of 129Xe. The EDM arises from (P,T)-odd electron-nucleon tensor-pseudotensor and pseudoscalar-scalar interactions, the nuclear Schiff moment, the interaction of the electron electric dipole moment with nuclear magnetic moments,...
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Quantum mechanical which-way experiment with an internal degree of freedom
PublikacjaFor a particle travelling through an interferometer, the trade-off between the available which-way information and the interference visibility provides a lucid manifestation of the quantum mechanical wave-particle duality. Here we analyse this relation for a particle possessing an internal degree of freedom such as spin. We quantify the trade-off with a general inequality that paints an unexpectedly intricate picture of wave-particle...
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Dynamics of quantum entanglement
PublikacjaA model of discrete dynamics of entanglement of a bipartite quantum state is considered. It involves a global unitary dynamics of the system and periodic actions of local bistochastic or decaying channel. For initially pure states the decay of entanglement is accompanied by an increase of von Neumann entropy of the system. We observe and discuss revivals of entanglement due to unitary interaction of subsystems. For some mixed states...
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Application Isssues of the Semi-Markov Reliability Model
PublikacjaPredicting the reliability of marine internal combustion engines, for instance, is of particular importance, as it makes it possible to predict their future reliability states based on the information on the past states. Correct reliability prediction is a complex process which consists in processing empirical results obtained from operating practice, complemented by analytical considerations. The process of technical state changes...
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublikacjaThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Dipole-driven dynamics for near-threshold electron/positron interactions with pyrimidinic DNA bases: a path to compound formations
PublikacjaCalculations are reported for electron and positron scattering from isolated cytosine and thymine, where the two pyrimidinic single-ring DNA bases, in the gas-phase at energies near the elastic threshold, they reveal the special features of the dipole-driven scattering states. All molecules examined exhibit, in fact, supercritical (>1.67 D) permanent dipoles which can therefore also support, below threshold, excited bound compound...
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Production of singlet oxygen atoms by photodissociation of oxywater
PublikacjaQuantum chemical calculations are reported for the energies of the few lowest electronic singlet states of oxywater along dissociation of the oxygen-oxygen bond into water and singlet oxygen using multistate multireference second-order Møller–Plesset perturbation theory. We compute an energy of 21 kcal/mol to remove one oxygen atom in the lowest singlet state. The two lowest excited singlet states have vertical excitation energies...
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Korozja i zniszczenia kształtowników stalowych o przekrojach zamkniętych
PublikacjaW artykule przedstawiono spotykany na obiektach budowlanych problem rozwoju korozji na wewnętrznych powierzchniach kształtowników zamkniętych eksploatowanych w środowisku zewnętrznym. Zachodzące wewnętrzne procesy korozyjne oraz towarzyszące im siły niszczące w związku z zamarzającą wewnątrz profili wodą, powodują utratę nośności i obniżenie bezpieczeństwa eksploatacji, przez co przyczyniają się do powstawania stanów awaryjnych....
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Implementing Sustainable Development Goals with Digital Government – Aspiration-capacity gap
PublikacjaSustainable Development Goals (SDGs) represent a commitment by all United Nations Member States to pursue development efforts, including ending poverty and hunger, promoting well-being and education, reducing inequalities, fostering peace, and protecting the planet. Member States and their governments are supposed to take ownership of the SDGs, strengthen the implementation means, and improve public governance as both the means...
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Optimizing FSO networks resilient to adverse weather conditions by means of enhanced uncertainty sets
PublikacjaThis work deals with dimensioning of wireless mesh networks (WMN) composed of FSO (free space optics) links. Although FSO links realize broadband transmission at low cost, their drawback is sensitivity to adverse weather conditions causing transmission degradation on multiple links. Hence, designing such FSO networks requires an optimization model to find the cheapest configuration of link capacities that will be able to carry...
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Affective reactions to playing digital games
PublikacjaThe paper presents a study of emotional states during a gameplay. An experiment of two-player Tetris game is reported, followed by the analysis of the results - self-reported emotional states as well as physiological signals measurements interpretation. The study reveals the diversity of emotional reactions and concludes, that a representative player's emotional model is hard to define. Instead, an adaptive approach to emotion...
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Unconditional privacy over channels which cannot convey quantum information
PublikacjaQuantum cryptography enables one to verify that the state of the quantum system has not been tampered with and thus one can obtain privacy regardless of the power of the eavesdropper. All previous protocols relied on the ability to faithfully send quantum states or equivalently to share pure entanglement. Here we show this need not be the case-one can obtain verifiable privacy even through some channels which cannot be used to...
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Experimental generation of complex noisy photonic entanglement
PublikacjaWe present an experimental scheme based on spontaneous parametric down-conversion to produce multiple-photon pairs in maximally entangled polarization states using an arrangement of two type-I nonlinear crystals. By introducing correlated polarization noise in the paths of the generated photons we prepare mixed-entangled states whose properties illustrate fundamental results obtained recently in quantum information theory, in particular those...
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Application of semi-Markov processes for evaluation of diesel engines reliability with regards to diagnostics
PublikacjaThe paper presents semi-Markov models of technical state transitions for diesel engines, useful for determination of their reliability, as a result of the conducted statistical empirical studies. Interpretation of technical states provided for this sort of engines refers to ship main engines, i.e. engines employed in propulsion systems of sea-going ships. The considerations recognize diesel engine as a diagnosed system (SDN), of...
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Are quantum correlations symmetric?
PublikacjaWe provide operational definition of symmetry of entanglement: An entangled state contains symmetric entanglement if its subsystems can be exchanged (swapped) by means of local operations and classical communication. We show that in general states have asymmetric entanglement. This allows to construct nonsymmetric measure of entanglement, and a parameter that reports asymmetry of entanglement contents of quantum state. We propose...
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A non-linear direct peridynamics plate theory
PublikacjaIn this paper a direct non-local peridynamics theory for thin plates is developed. Peridynamic points are assumed to behave like rigid bodies with independent translation and finite rotation degrees of freedom. The non-local mechanical interaction between points is characterized by force and moment vectors. The balance equations including the linear momentum, the angular momentum and the energy are presented. Peridynamic deformation...
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Conducted EMI Propagation Paths in DC-AC Hard Switching Converter
PublikacjaIn order to limit the electromagnetic interference (EMI) in power electronics devices, knowledge about the phenomena connected with EMI generation and propagation is necessary. This papers describes the propagation paths in the 3 phase voltage source inverter using wide-band simulation and laboratory test with the signal processing method Wiener filtering, where the transfer functions between voltage across switches and the perturbation...