Filters
total: 644
Search results for: PHOSPHORUS LIGANDS
-
Silanethiolates - synthesis, properties and structures.
PublicationW pracy wskazano podstawowe drogi syntezy oraz podano zwięzłą charakterystykę silanotiolanów - w większości związków kompleksowych posiadających jako główny ligand grupę silanotiolanową, na ogół (t-BuO)3SiS. Przy pomocy odpowiednio dobranych przykładów zilustrowano właściwości tych związków - wskazano ciekawsze elementy struktury molekularnej oraz specyficzne cechy spektralne.
-
A new technology of crude vegetable oil degumming with rhamnolipid solutions
PublicationA new technology of crude vegetable oil degumming is described. It is based on rhamnolipid biocomplex solution application for phosphatides removal. The rhamnolipid biocomplex produced by Pseudomonas sp. PS-17 was used as biosurfactant. Rapeseed oil was used in all experiments. First, it was degummed with H2SO4 in order to remove all phosphatides and then 1% (w/w) of granular soybean lecithin was added. Model oil was treated with...
-
Contamination of water in Oliwski Stream after the flood in 2016
PublicationIn the article pollution of stream waters with surface runoff from an urbanized area caused by an extremely high rainfall is discussed. The analyzes were carried out after the rainfall of the depth 152 mm which took place in Gdańsk on 14th and 15th July 2016. This extreme rainfall caused urban flooding, damage of several retention ponds and pollution of surface waters. In the article the results of physical and chemical analyzes...
-
Superimposed ice as nutrient storage
PublicationNutrient cycling in the glacial environment is known from the perspective of meltwater release and snowpack elution processes, but the superimposed ice temporary storage remains poorly understood. In this study, the enrichment of superimposed ice in nutrient ions: nitrite, nitrate and ammonium was studied in more detail. The release of these ions from superimposed ice into a supraglacial stream was considered also, additionally...
-
IMPACT OF DIRECT CURRENT ON NITRIFYING BIOMASS
PublicationEffects of short term exposure of nitrifying biomass to direct current were studied. DC was applied to mixed liquor from municipal BNR plant using graphite electrodes in no substrate limiting conditions. Both, ammonia oxidizing bacteria (AOB) and nitrite oxidizing bacteria (NOB) populations were affected by the current, however in opposite ways. The AOB population activity was inhibited by applied voltage. Activity decrease was...
-
The luminescence study of Ca14Zn6Ga10−xMnxO35 coumpounds.
Open Research DataManganese in the pentavalent state (Mn 5+) is both rare and central in materials exhibiting narrow-band near-infrared (NIR) emission and is highly sought after for phosphor-converted light-emitting diodes as promising candidates for future miniature solid-state NIR light source. We develop the Ca 14 Zn 6 Ga 10−x Mn x O 35 (x = 0.3, 0.5, 1.0, 1.25, 1.5,...
-
Lower rim substituted p-tert-butylcalix[4]arene; Part 14. Synthesis, structures and binding studies of calix[4]arene thioamides
PublicationA number of p-tert-butylcalix[4]arene thioamides were synthesized and characterized by 1H-NMR and elemental analysis. Compounds 1-5 are O-substituted derivatives with -CH2-C(=S)-N-X groups, where NX = morpholidyl, NEt2, NHC2H4Ph, NHCH2Ph and NHEt,respectively. The X-ray structures of the ligands 1, 3, 5 and of the complex 3Pb(ClO4)2, (compound 6), are presented and their slightly distorted cone conformation is established. The...
-
Styrene epoxidation over heterogeneous manganese(III) complexes
PublicationThe manganes(III) complex functionalised with 2,3-dihydropyridazine has been encapsulated in the supercages of the NaY zeolite using two different procedures, flexible ligand and in situ complex. The parent zeolite and the encapsulated manganese(III) complexes were screened as catalysts for styrene oxidation by using t-BOOH as the oxygen source in acetonitrile. Under the optimized conditions, the catalysts exhibited moderate activity...
-
Diamminebis(tri-tert-butoxysilanetiolato)cadmium(II) acetonitrile solvate
PublicationTytułowy związek jest cząsteczkowym, mieszanym kompleksem kadmu, zawierającym jako ligandy reszty tiolanowe i amoniak. Kadm w kompleksie jest koordynowany tetraedrycznie przez 2 atomy siarki i dwa atomy azotu. Wszystkie atomy wodoru koordynowanych cząsteczek amoniaku oraz jeden z atomów wodoru grupy metylowej acetonitrylu tworzą wiązania wodorowe, które łączą sąsiadujące cząsteczki kompleksu w łańcuchy.
-
Formation, crystal and molecular structures of heteroleptic zinc(II) tri-tert-butoxysilanethiolates with ZnNO2S2 and ZnN2S2 coordination pattern.
PublicationZsyntetyzowano pięć tri-tert-butoksysilanotiolanów cynku zawierających jako dodatkowe ligandy heterocykliczne, zasady azotowe. Wzór ogólny tych kompleksów to Zn(SSi(OBut)3)2L, gdzie L=alfa-pikolina, 2,4-lutydyna, N-metyloimidazol lub Zn(SSiOBut)3)2L2, gdzie L=N-metyloimidazol lub pirydyna. Określono strukturę krystaliczną otrzymanych związków oraz zmierzono widma IR i NMR.
-
Triaquabis(tri-tert-butoxysilanethiolato)barium
PublicationReakcja metalicznego baru z tri-tert-butoksysilanotiolem w obecności śladów wody daje [Ba(C12H27O3SSi)2(H2O)3]. Atom baru koordynowany jest przez dwie reszty silanotiolanowe w sposób chelatujący (jako O,S-ligandy) oraz przez atomy tlenu z trzech cząsteczek wody, tworząc międzycząsteczkową sieć wiązań wodorowych typu O--H...O i O--H...S.
-
Chromogenic complexes and selective preconcentration of Fe(III) and Cu(II) by hydroxynaphthoyl-1,4,7,10-tetraazacyclododecane derivatives
PublicationSpektroskopowe oznaczanie zawartości jonów żelaza w różnych próbkach środowiskowych jest przedmiotem wieloletnich badań. Pomimo tego ciągle poszukuje się selektywnych odczynników zdolnych do tworzenia kompleksów z jonami żelaza(II) lub żelaza(III). 1,4,7,10-tetraazacyklododekan nie tworzy kompleksów z jonami żelaza, ale wprowadzając stosowne podstawniki można uzyskać właściwe ligandy. W reakcji acylowania otrzymano 1-(1-hydroksy-2-naftoilo)-1,4,7,10-tetraazacyklododekan...
-
Modeling external carbon addition in combined N-P activated sludge systems with an extension of the IWA Activated Sludge Models
PublicationThe aim of this study was to expand the IWA Activated Sludge Model No. 2d (ASM2d) to account for a newly defined readily biodegradable substrate that can be consumed by polyphosphate accumulating organisms (PAOs) under anoxic and aerobic conditions, but not under anaerobic conditions. The model change was to add a new substrate component and process terms for its use by PAOs and other heterotrophic bacteria under anoxic and aerobic...
-
Modeling external carbon addition in combined N-P activated sludge systems with an extension of the IWA Activated Sludge Models
PublicationThe aim of this study was to expand the IWA Activated Sludge Model No. 2d (ASM2d) to account for a newly defined readily biodegradable substrate that can be consumed by polyphosphate accumulating organisms (PAOs) under anoxic and aerobic conditions, but not under anaerobic conditions. The model change was to add a new substrate component and process terms for its use by PAOs and other heterotrophic bacteria under anoxic and aerobic...
-
Impact of enhanced pretreatment on biological nutrient removal in municipal wastewater treatment plants
PublicationThe aim of this study was to determine the effect of enhanced primary treatment on: increasing primary sludge production for increased biogas production; reducing the organic load on downstream biological treatment processes and thereby reducing energy consumption for aeration; denitrification and enhanced biological phosphorus removal (EBPR) rates in the activated sludge system. For this purpose, three commercial organic polymers...
-
Molecular docking studies towards development of novel Gly-Phe analogs for potential inhibition of Cathepsin C (dipeptidyl peptidase I).
PublicationCathepsin C is a cysteine protease required for activation of various pro-inflammatory serine proteases and, essentially, is of interest as a therapeutic target. Cathepsin C coordinate system was employed as a model to study the interaction of some already available inhibitors of Cathepsin C. Compounds containing Gly-Phe fragment with functional groups at its ends were designed by knowledge based approach. Using AutoDock and...
-
Synthesis and hydrogen evolving catalysis of a panchromatic photochemical molecular device
PublicationA dinuclear hydrogen evolution photocatalyst [(tbbpy)2Os(tpphz)PtI2](PF6)2 (tbbpy = 4,4′-tert-butyl-2,2′-bipyridine; tpphz = tetrapyrido[3,2-a:2′,3′-c:2′′,3′′-h:2′′′,3′′′-j]phenazine) is synthesized in order to make use of the broader range of visible light absorption mitigated by the osmium center. In a first step, the activity of the complex for hydrogen evolution is investigated by evaluating the role of different electron donors...
-
Structural and spectroscopic investigation of new luminescent hybrid materials based on calix[4]arene-tetracarboxylate and Ln 3+ ions (Ln = Gd, Tb or Eu)
PublicationLanthanide-calixarene hybrid materials are of particular interest due to the combination of the interesting properties of the ligand cavity-like structure and the luminescent features of lanthanides. The aim of this study was to synthesize and investigate the photophysical properties of Eu3+, Tb3+ and Gd3+ hybrids based on calix[4]arene-tetracarboxylate. The preparation of two structurally different...
-
New pathways for functionalization of phosphorus-rich ligands
ProjectsProject realized in Department of Inorganic Chemistry according to UMO-2017/25/N/ST5/00766 agreement from 2018-02-14
-
Recent progress in the development of steroid sulfatase inhibitors – examples of the novel and most promising compounds from the last decade
PublicationThe purpose of this review article is to provide an overview of recent achievements in the synthesis of novel steroid sulfatase (STS) inhibitors. STS is a crucial enzyme in the biosynthesis of active hormones (including estrogens and androgens) and, therefore, represents an extremely attractive molecular target for the development of hormone-dependent cancer therapies. The inhibition of STS may effectively reduce the availability...
-
The process generation of WWTP models for optimization of activated sludge systems
PublicationThe objective of water and wastewater utilities, which are responsible for optimization of wastewater treatment plant operation, is threefold: environmental protection, saving money, and mitigation of pollutant emissions, both to water and air. The performed study aimed to assess the process generation of WWTP models that improve activated sludge systems operation, by means of new developed Mantis2 model. This model accounts for...
-
Coffee Wastes as Sustainable Flame Retardants for Polymer Materials
PublicationDevelopment of green flame retardants has become a core part of the attention of material scientists and technologists in a paradigm shift from general purpose to specific sustainable products. This work is the first report on the use of coffee biowastes as sustainable flame retardants for epoxy, as a typical highly flammable polymer. We used spent coffee grounds (SCG) as well as SCG chemically modified with phosphorus (P-SCG)...
-
Assessment of wastewater quality indicators for wastewater treatment influent using an advanced logistic regression model
PublicationInfluent quality indicators play a significant role in wastewater treatment plant performance due to their correlation with reactor operations and effluent quality. However, selecting a specific/best parameter indicator for predicting influent wastewater quality is one of the challenges in wastewa- ter treatment. This study, therefore, focused on determining suitable variables as influent quality indicators. For this purpose, a...
-
Nutrient recovery from deammonification effluent in a pilot study using two-step reject water treatment technology
PublicationThe aim of this study was to assess the possibility of phosphorus and nitrogen recovery from the liquid fraction of digestates (reject water) pilot study using a two-step technology, where the precipitation of biogenic compounds in the form of magnesium ammonium phosphate (struvite) will be preceded by a deammonification process. The tests confirmed the possibility of nutrient recovery from deammonification effluent. A removal...
-
Synthesis of Phosphonated Carbon Nanotubes: New Insight into Carbon Nanotubes Functionalization
PublicationCarbon nanotubes were successfully functionalized for the first time in a free radical phosphonylation reaction. Three synthetic protocols were proposed. Carbon nanotubes and diethylphosphite reacted in the presence of known radical initiator, such as azobisisobutyronitrile, single electron oxidant—Mn(OAc)3, or under UV radiation. The functionalized material was fully characterized by means of spectroscopic methods, together with...
-
(3,5-Dimethylpyridine)bis(tri-tert-butoxysilanethiolato)cadmium(II)
PublicationTytułowy związek jest molekularnym, heteroleptycznym tiolanem kadmu zawierającym jako dodatkowy ligand 3,5-dimetylopirydynę. Jon kadmu(II) znajduje się w centrum bipiramidy o podstawie trójkątnej, utworzonej przez 5 atomów - 2 atomy siarki, 2 atomy tlenu i jeden atom azotu. Między cząsteczkami kompleksu upakowanymi w krysztale nie ma oddziaływań innych niż oddziaływania van der Waalsa.
-
Single-dopant organic white electrophosphorescent diodes with very high efficiency and its reduced current density roll-off
PublicationW pracy opisano konstrukcję wysokowydajnej diody elektrofosforescencyjnej zawierającej domieszkę organicznego kompleksu platyny PtL2Cl (L oznacza organiczny ligand). Dioda emituje światło białe które pochodzi od ekscymerów świecących w czerwieni i wzbudzonych monomerów świecących w części niebieskiej widma. Kwantowa wydajność świecenia diody wynosi ok. 15% i słabo maleje ze wzrostem gęstości płynącego prądu elektrycznego.
-
Heteroleptic tri-tert-butoxysilanethiolate complexes of manganese(II) - thermal studies
PublicationThe thermal behavior of Mn(II) silanethiolate series [Mn(SR)2L(MeOH)n], where R=SSi(OBut)3, L=heterocyclic nitrogen base and n=0, 1 or 2 has been comparatively investigated using differential scanning calorimetry (DSC), thermogravimetry (TG) and TG-infrared spectoscopy (IR) techniques. The TG curves indicate the differences in the thermal decomposition due to presence of distinct N-donor ligands and labile MeOH molecules coordinated...
-
A Novel Ru(II) Polypyridine Black Dye Investigated by Resonance Raman Spectroscopy and TDDFT Calculations
PublicationThe optical properties of a new(bipyridine)2Ru(4H-imidazole) complex presenting a remarkablebroad absorption in the visible range are investigated. Thestrong overlap of the absorption with the solar radiationspectrum renders the studied complex promising as a blackabsorber and hence as a starting structure for applications inthe field of dye-sensitized solar cells. The correlations betweenstructural and electronic features for...
-
C-1311 (Symadex), a potential anti-cancer drug, intercalates into DNA between A and G moieties. NMR-derived and MD-refined stereostructure of the d(GAGGCCTC) 2 :C-1311 complex
PublicationImidazoacridinone C-1311 (Symadex®) is an antitumor agent which has been recommended for Phase II clinical trials a few years ago. Previously, it was shown experimentally that during the initial stage of its action C-1311 forms stable intercalation complexes with DNA duplexes. Herein, a NMR-derived stereostructure of d(GAGGCCTC)2:C-1311 complex was reported. The ligand was found locating itself between A and G moieties, forming...
-
Quantum structure in competing lizard communities
PublicationAlmost two decades of research on applications of the mathematical formalism of quantum theory as a modeling tool in domains different from the micro-world has given rise to many successful applications in situations related to human behavior and thought, more specifically in cognitive processes of decision-making and the ways concepts are combined into sentences. In this article, we extend this approach to animal behavior, showing...
-
Otrzymywanie oraz zbadanie właściwości tri-tert-butoksysilanotiolanów i tri-tert-butoksysilanolanów chromu(II) i chromu(III)"
PublicationW badaniach nad chemią związków wywodzących się z kwasu ortokrzemowego niezwykle użyteczne okazały się ligandy tri-tert-butoksysilanotiolanowe - SSi(OtBu)3 oraz tri-tert-butoksysilanolanowe - OSi(OtBu)3. Nadrzędnym celem pracy było otrzymanie tri-tert-butoksysilanotiolanowych i tri-tert-butoksysilanolanowych kompleksów chromu i określenie ich struktury za pomocą rentgenowskiej analizy strukturalnej. W wyniku przeprowadzonych badań...
-
A Cu/Zn heterometallic complex with solvent-binding cavity, catalytic activity for the oxidation of 1-phenylethanol and unusual magnetic properties
PublicationMononuclear and polymeric complexes of zinc(II) and copper(II) have been synthesized using two isomers of the hemi-salen ligand with a different mutual orientation of donor atoms. The heterometallic Cu/Zn metallocycle features a catalytic niche filled with the molecule of water and molecules of methanol. This unusual compound exhibits both pronounced catalytic activity in the reaction of oxidation of a secondary alcohol to ketone...
-
Treatment of landfill leachate in a constructed free water surface wetland system over a decade – Identification of disturbance in process behaviour and removal of eutrophying substances and organic material
PublicationAn 8 ha free water surface wetland system in Örebro, Sweden, which has sediment traps followed by 10 ponds for treatment of landfill leachate in the methanogenic stage, was studied from 2003 to 2012. The wetland was irregularly loaded and the leachate characteristics showed high temporal and spatial variability, so Multivariate Statistical Process Control was chosen as the diagnostic tool for detecting anomalies prior to assessing...
-
Stabilizing lactate production through repeated batch fermentation of food waste and waste activated sludge
PublicationBio-valorization of organic waste streams, such as food waste and waste activated sludge, to lactic acid (LA) has recently drawn much attention. It offers an opportunity for resource recovery, alleviates environmental issues and potentially turns a profit. In this study, both stable and high LA yield (0.72 ± 0.15 g/g total chemical oxygen demand) and productivity rate (0.53 g/L•h) were obtained through repeated batch fermentation....
-
Adaptive stochastic and hybrid nonlinear optimization algorithms for improving the effectiveness of the biological processes at WWTP
PublicationWastewater treatment plays an important factor in the modern world. Insufficient treatment may result in environmental pollution which can further lead to disasters and diseases. However, processes that take place inside wastewater treatment plants (WWTP) are highly complex in nature, therefore it is difficult to design an efficient, optimal control system. The problem regarding biochemical reactions inside Sequential Batch Reactor...
-
Fiber-optic sensors based on microspheres with nanocoatings (Zastosowanie mikrosfer optycznych z cienkowarstwowymi pokryciami w czujnikach światłowodowych)
PublicationTemperature is one of the most important physical quantities. Temperature measurements are used in every field of life, especially electronics, electrical engineering, energy-related fields, including energy source and storage devices. The goal of this dissertation is to design and optimize the microsphere-based fiber-optic sensors construction for measurement of the sensor surrounding medium temperature, including selection of...
-
Design, synthesis and biological evaluation of novel N-phosphorylated and O-phosphorylated tacrine derivatives as potential drugs against Alzheimer’s disease
PublicationIn this work, we designed, synthesised and biologically investigated a novel series of 14N- and O-phosphorylated tacrine derivatives as potential anti-Alzheimer’s disease agents. In the reaction of 9-chlorotacrine and corresponding diamines/aminoalkylalcohol we obtained diamino and aminoalkylhydroxy tacrine derivatives. Next, the compounds were acid to give final products 6–13 and 16–21 that were characterised by 1H, 13 C, 31P...
-
Chemometric Evaluation of WWTPs’ Wastewaters and Receiving Surface Waters in Bulgaria
PublicationWastewater treatment plant (WWTP) installations are designed and operated to reduce the quantity of pollutants emitted to surface waters receiving treated wastewaters. In this work, we used classical instrumental studies (to determine chemicals and parameters under obligations put with Directive 91/271/EEC), ecotoxicological tools (Sinapis alba root growth inhibition (SA-RG) and Heterocypris incongruens mortality (MORT) and growth...
-
Evaluation and start-up of an electro-Fenton-sequencing batch reactor for dairy wastewater treatment
PublicationThis study examined the performance of an integrated wastewater (WW) treatment system, namely an electro-Fenton (EF)-sequencing batch reactor (SBR), for dairy industry WW. The EF process was used as the first stage of the SBR. It degrades bio-refractory compounds via advanced oxidation processes, thereby resulting in the formation of simple biodegradable intermediates. Several factors, including the hydraulic retention time (HRT),...
-
Extracting functional groups of ALLINI to design derivatives of FDA‐approved drugs: Inhibition of HIV‐1 integrase
PublicationHIV‐1 integrase (IN) is crucial for integration of viral DNA into the host genome and a promising target in development of antiretroviral inhibitors. In this work, six new compounds were designed by linking the structures of two different class of HIV‐1 IN inhibitors (active site binders and allosteric IN inhibitors (ALLINIs)). Among newly designed compounds, INRAT10b was found most potent HIV‐1 IN inhibitor considering different...
-
Wytwarzanie i modyfikacja powierzchni porowatych struktur tytanowych przeznaczonych na implanty
PublicationCelem pracy było wytworzenie stopu Ti-13Nb-13Zr z wykorzystaniem technologii selektywnego topienia laserowego (SLM) oraz jego biofunkcjonalizacja za pomocą utleniania mikrołukowego (MAO), a następnie określenie wpływu parametrów procesowych na właściwości otrzymanych materiałów pod kątem ich zastosowania na implanty. Oceniono wpływ napięcia, natężenia i czasu procesu MAO przeprowadzanego w elektrolicie zawierającym wapń i fosfor...
-
Manganese(III) Promoted Cyclization of N-alkenyl-N-(2-hydroxyethyl) amides to Iso-Oxacepham Potent β-Lactamase Inhibitors
PublicationBackground: β-Lactams are still a subject of interest of organic chemists. The main reason for this interest is due to their application as a chemotherapeutic. β-Lactam antibiotics are still the most commonly used drugs in bacterial infections. Method: Methods using 4-exo-trig radical cyclization leading to β-lactams are an alternative to classical Staudinger`s β-Lactams formation. We prepared N-alkenyl-N-(2-hydroxyethyl)amides...
-
Chromium Cluster Luminescence: Advancing Near‐Infrared Light‐Emitting Diode Design for Next‐Generation Broadband Compact Light Sources
Open Research DataIn modern technology devices, an energy-saving miniature near-infrared (NIR) light source plays a critical role in non-destructive, non-invasive sensing applications and further advancement of technology. This dataset reports the broadband NIR luminescence of Cr3+ clusters for designing phosphor-converted NIR light-emitting diodes as an alternative...
-
Molecular basis and potential activity of HIV-1 reverse transcriptase toward trimethylamine-based compounds
PublicationReverse transcriptase (RT) inhibitors are currently used to treat human immunodeficiency virus (HIV)-1 infections. In this work, novel triethylamine derivatives were designed and studied by rigid and flexible docking and molecular dynamics (MD) approaches. An apo form of HIV-1 RT was also studied by MD simulation to analyze comparative response of protein in ligand-bound and ligand-unbound forms. Among newly designed HIV-1 RT inhibitors,...
-
Cobalt(II) tri-tert-butoxysilanethiolates: in search of models for catalytic metal site of liver alcohol dehydrogenase
PublicationPrzeprowadzono syntezę trzech kompleksów: [Co{SSi(OBut)3}2(NH3)(L-pic)],[Co{SSi(OBut)3}2(NH3)2]xMeCN i [Co{SSi(OBut)3}3(H2O)][NHEt3]. Kompleksy są monomeryczne, dla nich wyznaczono strukturę krystalograficzną. Kompleks [Co{SSi(OBut)3(NH3)(L-pic)] o rdzeniu CoN2OS2 posiada dwa różne ligandy azotowe, zaś [Co{SSi(OBut)3(L-pic)] stanowi substrat do syntezy związku modelującego centrum katalityczne LADH.
-
(4-Hydroxymethyl-1H-imidazole-κN3)bis(tri-tert-butoxysilanethiolato-κ2O,S)cadmium(II)
PublicationAtom kadmu w tytułowym kompleksie jest koordynowany przez pięć atomów: 2 atomy tlenu i dwa atomy siarki z chelatujących ligandów silanotiolanowych oraz atom azotu pochodnej imidazolu. Kompleks ten jest izostrukturalny z opisanym wcześniej analogicznym związkiem cynku.
-
Evaluation of the influence of grapevine growing conditions on wine quality
PublicationScientists are increasingly interested in the viticulture concept of terroir, which states that unique properties of wine are strictly related to the environmental conditions under which grapes are cultivated. The aim of the research was to compare the parameters characterizing wines produced in Poland, such as pH, conductivity, total organic carbon (TOC), and concentration of anions (F−, Cl−, NO2−, NO3−, PO43−, SO42−). It was...
-
Homo- i heteroleptyczne związki koordynacyjne metali przejściowych z pochodnymi imidazolu, ze szczególnym uwzględnieniem 4(5)-(β-hydroksyetylo)imidazolu – badania strukturalne i spektroskopowe w ciele stałym i roztworze
PublicationRozprawa doktorska porusza zagadnienia związane z syntezą oraz właściwościami związków koordynacyjnych metali przejściowych z pochodnymi imidazolu. Główna uwaga poświęcona jest 4(5)-(β-hydroksyetylo)imidazolowi — występującemu naturalnie ligandowi, będącemu hydroksylowym analogiem histaminy, o zwyczajowej nazwie histaminol. Praca skupia się na ligandach zbliżonych strukturalnie do 4(5)-(β-hydroksyetylo)imidazolu oraz wykazującymi...
-
Simplified AutoDock force field for hydrated binding sites
Publicationhas been extracted from the Protein Data Bank and used to test and recalibrate AutoDock force field. Since for some binding sites water molecules are crucial for bridging the receptor-ligand interactions, they have to be included in the analysis. To simplify the process of incorporating water molecules into the binding sites and make it less ambiguous, new simple water model was created. After recalibration of the force field on...