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Search results for: ATOM WODOROPODOBNY
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Nickel(II) tri-tert-butoxysilanethiolates with N-heterocyclic bases as additional ligands: Synthesis, molecular structure and spectral studies
PublicationW publikacji przedstawiono metodę syntezy trzech kompleksów silanotiolanowych z takimi N-heterocyklicznymi zasadami jak: pirydyna, 2-metylopirydyna i 3,5-dimetylopirydyna. Dla tych kompleksów przeprowadzono badania X-Ray, analizy elementarnej. Przy pomocy rentgenowskiej analizy strukturalnej wykazano różną koordynację atomu centralnego - niklu.
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Synthesis of isotactic polypropylene- block -polystyrene block copolymers as compatibilizers for isotactic polypropylene/polyphenylene oxide blends
PublicationPoly(2,6-dimethyl-1,4-phenylene oxide) (PPO) and isotactic polypropylene (iPP) are highly incompatible and consequently their uncompatibilized blends are quite brittle regardless of the molecular weights and ductility of the individual components. Isotactic polypropylene-polystyrene block copolymers, to be applied as compatibilizers for a broad range of PPO/iPP blend compositions, were prepared by mechanism transformation from...
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Crystal structure and electronic structure of CePt2In7
PublicationWe report a corrected crystal structure for the CePt2In7 superconductor, refined from single crystal x-ray diffraction data. The corrected crystal structure shows a different Pt–In stacking along the c-direction in this layered material than was previously reported. In addition, all of the atomic sites are fully occupied with no evidence of atom site mixing, resolving a discrepancy between the observed high resistivity ratio of...
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Minimal parameter implicit solvent model for ab initioelectronic-structure calculations
PublicationAbstract - We present an implicit solvent model for ab initio electronic-structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comput. Chem., 23 (2002) 662). While this model depends on only two parameters, we demonstrate...
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A new approach to β-decays studies impacting nuclear physics and astrophysics: The PANDORA setup
PublicationTheory predicts that lifetimes of β-radionuclides can change dramatically as a function of their ionization state. Experiments performed in Storage Rings on highly ionized atom have proven nuclei can change their beta decay lifetime up to several orders of magnitude. The PANDORA (Plasmas for Astrophysics, Nuclear Decay Observation and Radiation for Archaeometry) experiment is now conceived to measure, for the first time, nuclear...
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Activation of the C=P bond in phosphanylphosphaalkenes C=P–P bond system) in the reaction with nucleophilic reagents: MeLi, nBuLi and tBuLi
PublicationThree reactions of phosphanylphosphaalkene (1) with nucleophiles were performed to activate the diphosphorus monomer. We observed similar results in the reactions with MeLi and nBuLi, in which the P–P bond is cleavaged and triphosphorus systems [P(Me)2–CH(biph)–CH(biph)–P–(PtBu 2)]- (1a'') and [P(nBu)2–CH(biph)–CH(biph)–P–(PtBu 2)]- (1b''), respectively, are formed depending on the nucleophilic reagent (biph ¼ biphenyl). In the...
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Synteza ustaleń ''Planu ochrony Zaborskiego Parku Krajobrazowego. W: [Pracazbiorowa] Materiały do monografii przyrodniczej regionu gdańskiego. Gdańsk: Marpress**2003 s. 217-240. Tom 9 Zaborski Park Krajobrazowy. Problemy trójochrony i współistnienia z Parkiem Narodowym ''Bory Tucholskie''. Zaborski Landscape Park. Problems of Landscape Park. Problems of the triprotection and coexistence with the ''Bo- ry Tucholskie'' National Park. Praca zbiorowa pod redakcją M. Przewoźniaka.
PublicationArtykuł przedstawia syntezę ustaleń ''Planu ochrony ZPK''wynikających ze spe-cjalistycznych operatów problemowych, jak: operat ochrony litosfery, hydro- logiczny, ochrony roślinności i fauny, sozologiczny, ochrony dziedzictwa kulturowego i krajobrazu oraz operat ochrony walorów rekreacyjnych i zago- spodarowania przestrzennego. Uwzględnione są też zasady rozwoju gospodarki oraz zadania badawcze, edukacyjne i monitorowania...
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Rozdział 4.3. Układ funkcjonalny, strategia realizacyjna i koncepcja moni- toringu. W: [Praca zbiorowa] Materiały do monografii przyrodniczej regionu gdańskiego. Gdańsk: Marpress**2002 s. 84-89. Tom 8 Diagnoza stanu i koncepcja ochrony środowiska przyrodniczo-kulturowe- go w województwie pomorskim. Diagnosis of natural-cultural environment´s condition and the idea of its protection in Pomeranian Voivodship. Red. A. Kostarczyk, M. Przewoźniak.
PublicationRozdziały zawierają analizę prognozowanych problemów wdrożenia planowanego systemu ochrony środowiska przyrodniczo - kulturowego w woj. pomorskim, ze szczególnym uwzględnieniem problemów rangi regionalnej. Przedstawiono także wieloaspektową argumentację za wdrożeniem planowanego systemu oraz koncep- cję jego monitorowania.
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Rozdz. 4 Kształtowanie struktury przyrodniczo kulturowej. W: [Praca zbio-rowa] Materiały do monografii przyrodniczej regionu gdańskiego.Gdańsk: Mar- press**2002 s. 72-88 + zał. 1 mapa. Tom 8. Diagnoza stanu i koncepcja ochrony środowiska przyrodniczo-kulturo- wego w województwie pomorskim. Diagnosis of natural-cultural environment´s condition and the idea of its protction in Pomeranian Voivodship. Red. A. Kostarczyk, M. Przewoźniak.
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Rozdział 3.3. Prognoza skutków dalszego utrzymywania obecnego stanu dlaochrony wartości przyrodniczo-kulturowych. W: [Praca zbiorowa] Materiały domonografii przyrodniczej regionu gdańskiego. Gdańsk: Marpress**2002 s. 70- 71. Tom 8 Diagnoza stanu i koncepcja ochrony środowiska przyrodniczo-kulturowe-go w województwie pomorskim. Diagnosis of natural-cultural environment´scondition and the idea of its protection in Pomeranian Voivodship. Red. A.Kostarczyk, M. Przewoźniak.
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublicationMonocrystals of dinuclear -1,4-bis(3-aminopropyl)piperazine-4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(-BAPP)], 1, and polynuclear catena-poly[[bis-(tri-tert-butoxysilanethiolato-S)cadmium(II)]--1,4-bis(3-aminopropyl)piperazine-2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(-BAPP)]n,2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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Solvent influence on the crystal structures of new cadmium tri-tert -butoxysilanethiolate complexes with 1,4-bis(3-aminopropyl)piperazine: luminescence and antifungal activity
PublicationMonocrystals of dinuclear 1,4-bis(3-aminopropyl)piperazine-�4N1,N10:N4,N40-bis[bis(tri-tert-butoxysilanethiolato-�S)cadmium(II)], [Cd2(C12H27O3SSi)4(C10-H24N4)] or [Cd2{SSi(OtBu)3}4(�-BAPP)], 1, and polynuclear catena-poly[[bis- (tri-tert-butoxysilanethiolato-�S)cadmium(II)]-�-1,4-bis(3-aminopropyl)piperazine-�2N10:N40], [Cd(C12H27O3SSi)2(C10H24N4)]n or [Cd{SSi(OtBu)3}2(�-BAPP)]n, 2, with 1,4-bis(3-aminopropyl)piperazine (BAPP)...
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μ-4,4'-bipyridyl-1:2κ2N:N'-methanol-2κO-tetrakis(tri-tert-butoxysilanethiolato)-1κ4O,S; 2κ2S-dizinc(II)
PublicationTytułowy związek jest dwujądrowym kompleksem, w którym atomy cynku są połączone poprzez mostkujący ligand 4,4'-bipirydyl. Jeden z atomów cynku jest pięcio-koordynowany za pośrednictwem dwóch chelatujących reszt silanotiolanowych oraz 4,4'-bipirydylu. Jako dodatkowy ligand na drugim atomie cynku występuje cząsteczka metanolu.
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Accurate Post-processing of Spatially-Separated Antenna Measurements Realized in Non-Anechoic Environments
PublicationAntenna far-field performance is normally evaluated in expensive laboratories that maintain strict control over the propagation environment. Alternatively, the responses can be measured in non-anechoic conditions and then refined to extract the information on the structure field-related behavior. Here, a framework for correction of antenna measurements performed in non-anechoic test site has been proposed. The method involves automatic...
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Specification-Oriented Automatic Design of Topologically Agnostic Antenna Structure
PublicationDesign of antennas for modern applications is a challenging task that combines cognition-driven development of topology intertwined with tuning of its parameters using rigorous numerical optimization. However, the process can be streamlined by neglecting the engineering insight in favor of automatic de-termination of structure geometry. In this work, a specification-oriented design of topologically agnostic antenna is considered....
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TR-Based Antenna Design with Forward FD: The Effects of Step Size on the Optimization Performance
PublicationNumerical methods are important tools for design of modern antennas. Trust-region (TR) methods coupled with data-efficient surrogates based on finite differentiation (FD) represent a popular class of antenna design algorithms. However, TR performance is subject to FD setup, which is normally determined a priori based on rules-of-thumb. In this work, the effect of FD perturbations on the performance of TR-based design is evaluated...
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Efficient Multi-Objective Simulation-Driven Antenna Design Using Co-Kriging
PublicationA methodology for fast multi-objective antenna optimization is presented. Our approach is based on response surface approximation (RSA) modeling and variable-fidelity electromagnetic (EM) simulations. In the design process, a computationally cheap RSA surrogate model constructed from sampled coarse-discretization EM antenna simulations is optimized using a multi-objective evolutionary algorithm. The initially determined Pareto...
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Low-Cost Surrogate Models for Microwave Filters
PublicationA novel low-cost kriging-based multivariable parametric macromodeling technique for microwave filters is presented. Kriging is used to model both the residues and poles of a microwave filter's reflection coefficient, and the zeros of the transmission coefficient. The proposed residue-pole-zero (RPZ) technique is demonstrated to efficiently model a high dimensional (8D) microwave filter with pseudoelliptic characteristics.
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Adaptive Wavelet-Based Correction of Non-Anechoic Antenna Measurements
PublicationNon-anechoic measurements represent an affordable alternative to evaluation of antenna performance in expensive, dedicated facilities. Due to interferences and noise from external sources of EM radiation, far-field results obtained in non-ideal conditions require additional post-processing. Conventional correction algorithms rely on manual tuning of parameters, which make them unsuitable for reliable testing of prototypes. In this...
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Thin CVD diamond films - synthesis, properties, applications
PublicationThe basic model of diamond films growth, in the low pressure synthesis, deposition from the CVD gas phase, is the mixture of hydrocarbon gas in presence with activated hydrogen and its nucleation on the substrate as a result of pyrolysis reaction. It allows to cross the great energetic barrier between graphite and diamond. High pressure and temperature are replaced by change of electronic structure of atoms into gas precursors...
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Coarse-grained simulation - an efficient approach for studying motions of large proteins
PublicationOne of the most important challenges in performing Molecular Dynamics (MD) simulations of large protein complexes is to accommodate the model accuracy and the simulation timescale. Hitherto, for the most relevant dynamics of protein aggregates in an explicit aqueous environment, the timescale reachable for the all-atoms simulations is of hundreds of nanoseconds. This range is four to six orders of magnitude smaller than processes...
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The scanning tunnelling micrographs of highly oriented pyrolytic graphite
Open Research DataThe dataset contains the results imaging of a sample of highly oriented pyrolytic graphite obtained using scanning tunneling microscopy. The above variant of scanning probe microscopy is one of the most convenient research techniques at atomic scales. The file contains images corresponding to increasing magnifications from the 1 um scale to a few nanometers....
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Crystal structure and physical properties of AePd1-xP1+x (Ae = Ca, Sr)
PublicationWe report the discovery of two new compounds AePd1-xP1+x (Ae = Ca, Sr) crystallized in different hexagonal structures. Single crystals of AePd1-xP1+x (Ae = Ca, Sr) are obtained using the Bi-flux method. Crystallographic analysis by both powder and single crystal X-ray diffraction shows that CaPd1-xP1+x crystallizes in a non-centrosymmetric hexagonal structure with the space group P-6m2 (No.187) and lattice parameters a = b = 4.0391(9)...
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Effect of osmolytes on the thermal stability of proteins: replica exchange simulations of Trp-cage in urea and betaine solutions
PublicationAlthough osmolytes are known to modulate the folding equilibrium, the molecular mechanism of their effect on thermal denaturation of proteins is still poorly understood. Here, we simulated the thermal denaturation of a small model protein (Trp-cage) in the presence of denaturing (urea) and stabilizing (betaine) osmolytes, using the all-atom replica exchange molecular dynamics simulations. We found that urea destabilizes Trp-cage...
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Syntheses, Structures and Reactivity of Terminal Phosphido Complexes of Iron(II) Supported by a β-Diketiminato Ligand
PublicationWe report the synthesis of the first series of terminal phosphido iron complexes supported by a β‐diketiminato ligand (Dippnacnac) and their catalytic activity in dehydrocoupling of secondary phosphines. Anionic and neutral mono‐ or diphosphido complexes were obtained from the reaction of [(Dippnacnac)FeCl2Li(dme)2] with the R2PLi (R = iPr, tBu, Cy, Ph) phosphides by tuning the stoichiometric ratio, polarity of the solvent, and...
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Electron scattering from tin tetrachloride (SnCl4) molecules
PublicationAbsolute grand-total cross section (TCS) for electron scattering from a tin tetrachloride, SnCl4, molecule was measured at electron-impact energies ranging from 0.6 to 300 eV, in the linear electron-transmission experiment. The measured TCS energy dependence shows two very pronounced enhancements peaking near 1.2 eV and around 9.5 eV, separated with a deep minimum centered close to 3 eV. The low energy structure is attributed to...
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Rattling-enhanced superconductivity in MV2Al20 (M = Sc, Lu, Y) intermetallic cage compounds
PublicationPolycrystalline samples of four intermetallic compounds: MV2Al20 (M=Sc, Y, La, and Lu) were synthesized using an arc-melting technique. The crystal structures were analyzed by means of powder x-ray diffraction and Rietveld analysis, and the physical properties were studied by means of heat capacity, electrical resistivity, and magnetic susceptibility measurements down to 0.4 K. For ScV2Al20, LuV2Al20, and YV2Al20, superconductivity...
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Superconductivity in a new intermetallic structure type based on endohedral Ta@Ir7Ge4 clusters
PublicationWe report the observation of superconductivity at a temperature near 3.5 K for the previously unreported compound TaIr2Ge2. In addition to being a superconductor, this material displays a new crystal structure type that contains endohedral clusters, as determined by single-crystal x-ray diffraction structure refinement; the structure is more complex than those of the commonly observed tetragonal 122 intermetallic phases. Despite...
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Organic syntheses greenness assessment with multicriteria decision analysis
PublicationGreen chemistry requires a metrics system that is comprehensive by the criteria included and simple in the application at the same time. We propose the application of multicriteria decision analysis for com- parative greenness assessment of organic synthesis procedures. The assessment is based on 9 criteria (the reagent, reaction efficiency, atom economy, temperature, pressure, synthesis time, solvent, catalyst and reactant) for...
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Krajobrazy - walory, zagrożenia i kształtowanie. W: [Praca zbiorowa] Mate-riały do monografii przyrodniczej regionu gdańskiego. Gdańsk: Marpress** 2003 s. 167-181 bibliogr. 9 poz. Tom 9 Zaborski Park Krajobrazowy. Problemy trójochrony i współistnienia z Parkiem Narodowym ''Bory Tucholskie''. Zaborski Landscape Park. Problems of Landscape Park. Problems of the triprotection and coexistence with the ''Bo- ry Tucholskie'' National Park. Praca zbiorowa pod redakcją M. Przewoźniaka.
PublicationOmówienie cech krajobrazu Zaborskiego Parku Krajobrazowego pod kątem charat-terystyki kompozycyjnej i wizualnej. Przedstawienie głównych cech i składo-wych krajobrazu ZPK: wnętrz krajobrazowych lądowych, wodnych jezior, wnętrz dolin rzek i strumieni, otwarć widokowych i panoramicznych. Przedstawienie dzisiejszego stanu zagospodarowania kulturowego oraz zagrożeń walorów kompo-zycyjnych i estetycznych krajobrazu ZPK.
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Rozdział 2.4. Synteza - wynikowa waloryzacja przyrodniczo-kulturowych jed-nostek przestrzennych. W: [Praca zbiorowa] Materiały do monografii przyrod- niczej regionu gdańskiego. Gdańsk: Marpress**2002 s. 55-56, 2 rys. Tom 8 Diagnoza stanu i koncepcja ochrony środowiska przyrodniczo-kulturowe- go w województwie pomorskim. Diagnosis of natural-cultural environment´scondition and the idea of its protection in Pomeranian Voivodship. Red. A.Kostarczyk, M. Przewoźniak.
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Rozdział 1.1. Podstawy teoretyczne i cele ochrony środowiska przyrodniczo-kulturowego w województwie pomorskim W: [Praca zbiorowa] Materiały do mo-onografii przyrodniczej regionu gdańskiego. Gdańsk: Marpress**2002 s. 10- 12, 1 rys. Tom 8 Diagnoza stanu i koncepcja ochrony środowiska przyrodniczo-kulturowe- go w województwie pomorskim. Diagnosis of natural-cultural environment´scondition and the idea of its protection in Pomeranian Voivodship. Red. A.Kostarczyk, M. Przewoźniak.
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Michał Tomasz Tomczak dr hab.
PeoplePh.D. in Social Sciences, Assistant Professor at the Faculty of Management and Economics, Gdańsk University of Technology. He worked as a visiting scholar at the University of North Texas, College of Health and Public Service. He is the first Polish researcher in the field of management who conducted research on neurodiversity and work. Author and coauthor of over 50 publications in the field of Human Resources Management, in particular,...
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Application of the J-matrix method to multichannel scattering
PublicationIn this contribution we describe the multichannel extension to the nonrelativistic J-matrix method, and present differential cross sections for scattering of slow electrons from Argon atoms. Nonrelativistic phase shifts, then the S-matrix and the cross sections have been calculated using newly developed Fortran code, JMATRIX-MULTI.We applied the model Hartree-Fock potential as the scattering potential, which was truncated in the...
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Polymerization of chloro-p-xylylenes, quantum-chemical study
PublicationThe p-xylylene monomers of parylene N, C and D have similar high polymerization reactivity. For effective copolymerization processes this fact is basically a draw- back and for instance the copolymerization with styrene doesn't go at all (Corley et al. J Pol Sc 13(68):137156, 1954). Substitution of terminal hydrogen atoms by chlorine atoms reduces reactivity dramatically. 7,7,8,8-tetrachloro-p- xylylene and 2,5,7,7,8,8-hexachloro-p-xylylene...
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Electron-impact dissociation of molecular hydrogen: benchmark cross sections
PublicationWe present a joint experimental and theoretical investigation of a fundamental process in atomic and molecular physics: electron impact excitation of molecular hydrogen’s (H2) most dominant transition (X1Σg+ → b3Σu+). Excitation of this state is by far the main channel that causes the dissociation of H2 into H + H atoms at low energies. The Convergent Close-Coupling (CCC) calculations predicted significant, more than factor of...
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Impact of the Alkyl Side Chains of Cations and Anions on the Activity and Renaturation of Lysozyme: A Systematic Study Performed Using Six Amino‐Acid‐Based Ionic Liquids
PublicationThe impact of the structure of ionic liquid on the activity and renaturation of lysozyme from the hen egg white (HEWL) was investigated. A set of six ionic liquids based on morpholinium cation and N-acylated amino acids as anions were exploited. The matrix used was based on two homologous series: one with N-acetyl-L-valinate [Val] as a common anion and morpholinium cation with a different number of...
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Water-mediated influence of a crowded environment on internal vibrations of a protein molecule
PublicationThe influence of crowding on the protein inner dynamics is examined by putting a single protein molecule close to one or two neighboring protein molecules. The presence of additional molecules influences the amplitudes of protein fluctuations. Also, a weak dynamical coupling of collective velocities of surface atoms of proteins separated by a layer of water is detected. The possible mechanisms of these phenomena are described....
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Determining the optimal filling of the surface with a linker with Universal Force Field and Reax Force Field
Open Research DataThe DataSet contains the atomic slabs of diamond surfaces with ATP molecules in water. The calculated data includes different sized surfaces from 90 Angstrom^2 to 691 Angstrom^2. Structures were relaxed using the Reax Force Field method with the Limited Memory Broyden–Fletcher–Goldfarb–Shanno algorithm. Structures were calculated with a convergence...
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Numerical modeling of quantum dynamical processes
PublicationIn this dissertation I present a high-precision (15, 18 or 33 decimal places) C++ implementation of quantum dynamics time propagation algorithms for both time-independent and time-dependent Hamiltonian with an inhomogeneous source term. Moreover I present an extension of both algorithms for time propagation to handle arbitrary number of coupled electronic levels. I have performed a careful validation of these implementations comparing...
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X-ray diffraction and high-resolution NMR spectroscopy of methyl 3azido-2,3-dideoxy-ŕD-lyxo-hexopyranoside
PublicationOpisano strukturę 3-azydo-2,3 dideoksy-ŕ-d-lykso-heksopiranozydu metylu na podstawie danych otrzymanych przy pomocy rentgenowskiej analizy strukturalnej oraz wysokorozdzielczej spektroskopii magnetycznego rezonansu jądrowego. Przedyskutowano również wpływ pierścieniowego atomu tlenu na wartości stałych sprężeń atomów wodoru przy atomach C6 i C1 pierścienia 2-deoksy-D-lyksooraz-D-ksylo-heksopiranozydów.
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Macromodeling of multiport systems using a fast implementation of the vector fitting method
PublicationMakromodelowanie układów wieloportowych przy użyciu vector fittingu jest czasochłonne oraz wymaga dużych zasobów obliczeniowych w przypadku gdy wszystkie elementy macierzy systemowej dzielą wspólne bieguny. Artykuł prezentuje stabilne rozwiązanie, które usuwa problem rzadkości macierzy poprzez zastosowanie bezpośrednie dekompozycje QR. Jako przykład przedstawiony został 60 portowy układ, który ilustruje oszczędność czasu potrzebnego...
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Miniaturization-Oriented Design of Spline-Parameterized UWB Antenna for In-Door Positioning Applications
PublicationDesign of ultra-wideband antennas for in-door localization applications is a challenging task. It involves development of geometry that maintains appropriate balance between the size and performance. In this work, a topologically-flexible monopole has been generated using a stratified framework which embeds a gradient-based trust-region (TR) optimization algorithm in a meta-loop that gradually increases the structure dimensionality....
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Intramolecular transformation of an antifungal antibiotic nystatin A1 into its isomer, iso-nystatin A1 - structural and molecular modeling studies
PublicationNystatin A1, a polyene macrolide antifungal antibiotic, in a slightly basic or acidic solution undergoes an intramolecular transformation, yielding a structural isomer, the translactonization product, iso-nystatin A1 with lactone ring diminished by two carbon atoms. Structural evidence is provided by advanced NMR and Mass Spectrometry (MS) studies. Molecular dynamics simulations and quantum mechanics calculations gave the insight...
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Crystal Structure of N-(2-Benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide
PublicationThe crystal structure of N-(2-benzoyl-4,5-dimethoxyphenethyl)-2-phenylacetamide indicates that the compound crystallizes in the monoclinic C2/c space group with eight molecules in the unit cell. The heteroatoms from the amide group form a chain of intermolecular N-H ··· O hydrogen bonds propagating along the b axis. The carbonyl group from the benzoyl substituent participates in short contacts with two H-atoms from the ethyl or...
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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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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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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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Starch–metal complexes and metal compounds
PublicationRecently, metal derivatives of starch evoked considerable interest. Such metal derivatives can take a form of starch compounds bearing metal atoms and metal carrying moieties either covalently bound or complexed. Starch metal complexes may have a character of either Werner, inclusion, sorption or capillary complexes. In this publication, preparation, structure, properties and numerous current and potential applications of those...