Filters
total: 14526
-
Catalog
- Publications 7331 available results
- Journals 312 available results
- Conferences 5 available results
- People 199 available results
- Inventions 8 available results
- Projects 18 available results
- Laboratories 6 available results
- Research Teams 9 available results
- Research Equipment 49 available results
- e-Learning Courses 1469 available results
- Events 53 available results
- Open Research Data 5067 available results
displaying 1000 best results Help
Search results for: HIV-1 INTEGRASE, INHIBITORS, DOCKING, ACTIVE SITE, ALLOSTERIC SITE,MOLECULAR DYNAMICS
-
Packing [1,Delta]-factors in graphs of small degree
PublicationRozważano problem znalezienia w grafie zadanej liczby k krawędziowo rozłącznych [1,Delta]-faktorów, gdzie Delta oznacza stopień grafu. Problem ten można rozwiązać w czasie liniowym dla k=2, jest on jednak NP-trudny dla każdego k>=3. Pokazano, że wariant minimalizacjny problemu dla k=2 jest NP-trudny dla grafów planarnych podkubicznych, jednak w ogólności istnieje algorytm (42 Delta - 30) / (35 Delta - 21) - aproksymacyjny.
-
A- and B-site doping effect on physicochemical properties of Sr2−xBaxMMoO6 (M = Mg, Mn, Fe) double perovskites — candidate anode materials for SOFCs
Publication -
Inhibition of inflammatory response in human keratinocytes by magnetic nanoparticles functionalized with PBP10 peptide derived from the PIP2-binding site of human plasma gelsolin
Publication -
Surgical site infection after gastrointestinal surgery in high-income, middle-income, and low-income countries: a prospective, international, multicentre cohort study
Publication -
Introduction of Pro and Its Analogues in the Conserved P1 Position of Trypsin Inhibitor SFTI-1 Retains Its Inhibitory Activity
PublicationA number of monocyclic SFTI-1 analogues modified in the conserved inhibitor P1 position by Pro, its L-hydroxyproline (Hyp) derivative as well as mimetics with different ring size were synthesized by the solid-phase method. Replacement of Ser6 by Pro, Hyp, and a four-member ring, L-azetidine-2-carboxylic acid (Aze), retained trypsin or chymotrypsin inhibitory activity. The determined association equilibrium constants of these analogues...
-
Molecular dynamics insights into protein‐glycosaminoglycan systems from microsecond‐scale simulations
Publication -
Molecular dynamics study of amyloid formation of two Abl-SH3 domain peptides
Publication -
Investigation of Protein Folding by Coarse-Grained Molecular Dynamics with the UNRES Force Field
Publication -
Molecular Dynamics of Complexes of Atosiban with Neurohypophyseal Receptors in the Fully Hydrated Phospholipid Bilayer
Publication -
Nanomechanical Stability of Aβ Tetramers and Fibril-like Structures: Molecular Dynamics Simulations
Publication -
Structural Insights into σ1 Receptor Interactions with Opioid Ligands by Molecular Dynamics Simulations
Publication -
Comparative molecular dynamics simulations of amphotericin B-cholesterol/ergosterol membrane channels
PublicationBadania polegały na przeprowadzeniu porównawczej dynamiki molekularnej dla dwóch typów kanałów amfoterycyny B. Obie symulacje różniły się rodzajem sterolu (cholesterol lub ergosterol). Na podstawie wyników przeprowadzonych prac ustalono jakie elementy strukturalne badanych kanałów mogą być odpowiedzialne za selektywne działanie amfoterycyny B.
-
Solvation of N-methylformamide by ethanol: a comparison of molecular dynamics calculations with the experimental data
PublicationWykonano obliczenia metodami dynamiki molekularnej dla tytułowego układu. Rezultaty porównano z uzyskanymi wcześniej wynikami pomiarów termodynamicznych oraz wnioskami z nich wyciągniętymi.
-
Molecular Dynamics study of short and medium range order in modified BGO glasses.
PublicationArtykuł przedstawia wyniki symulacji dynamiczno-molekularnychniemodyfikowanych i modyfikowanych szkieł BGO o różnych stechiometriach. Otrzymane wyniki dokładnie przedyskutowano pod kątem blisko- i średnio-zasięgowego uporządkowania atomów i porównano z innymi dostępnymi danymi literaturowymi.
-
Biotransformation of Modified Benzylisoquinoline Alkaloids: Boldine and Berberine and In Silico Molecular Docking Studies of Metabolites on Telomerase and Human Protein Tyrosine Phosphatase 1B
Publication -
Research and applications of active bearings: A state-of-the-art review
PublicationControllable/active bearings are mainly associated with active magnetic bearings (AMBs), whereas active bearing control is also found in many types of bearings, e.g. fluid, gas and hybrid bearings. The article presents a review of the literature describing the structure and results of studies of active bearings. Active control brings a number of benefits resulting in the fact that their use as a support for rotors becomes increasingly...
-
Selection of peptomeric inhibitors of bovine α-chymotrypsin and cathepsin G based on trypsin inhibitor SFTI-1 using a combinatorial chemistry approach
Publication -
Chapter 1. Food components and quality
PublicationGłówne składniki żywności to woda, białka, sacharydy, lipidy i związki mineralne. Składniki występujące na ogół w mniejszych ilościach to niebiałkowe związki azotowe, witaminy, barwniki, związki zapachowe i dodatki funkcjonalne. Jakościowy i ilościowy skład żywności zależy od gatunku i odmiany surowców oraz warunków ich uprawy, żywienia, zbioru, przechowywania i przetwarzania. Składniki żywności i ich przemiany wpływają na zapach,...
-
Diaryl Sulfide Derivatives as Potential Iron Corrosion Inhibitors: A Computational Study
PublicationThe present work aimed to assess six diaryl sulfide derivatives as potential corrosion inhibitors. These derivatives were compared with dapsone (4,4′-diaminodiphenyl sulfone), a common leprosy antibiotic that has been shown to resist the corrosion of mild steel in acidic media with a corrosion efficiency exceeding 90%. Since all the studied compounds possess a common molecular backbone (diphenyl sulfide), dapsone was taken as the...
-
Inhibitors of angiogenesis in cancer therapy – synthesis and biological activity
PublicationAngiogenesis is the process of formation of new capillaries from preexisting blood vessels. Angiogenesis is involved in normal physiological processes, and plays an important role in tumor invasion and development of metastases. Vascular endothelial growth factor (VEGF) plays a key role in angiogenesis. VEGF is a mitogen for vascular endothelial cells and stimulates their proliferation. By inhibiting the biological activity of...
-
Structure-based design and evaluation of novel N-phenyl-1H-indol-2-amine derivatives for fat mass and obesity-associated (FTO) protein inhibition
PublicationFat mass and obesity-associated (FTO) protein contributes to non-syndromic human obesity which refers to excessive fat accumulation in human body and results in health risk. FTO protein has become a promising target for anti-obesity medicines as there is an immense need for the rational design of potent inhibitors to treat obesity. In our study, a new scaffold N-phenyl-1H-indol-2-amine was selected as a base for FTO protein inhibitors...
-
Neurochemical changes underlying cognitive impairment in olfactory bulbectomized rats and the impact of the mGlu5-positive allosteric modulator CDPPB
PublicationThe olfactory bulbectomized (OBX) rat model is a well-established model of depression in which antidepressant drugs reverse deficits in the passive avoidance test 14 days after administration. Recently, the olfactory bulbectomized rat model has been proposed to be a model of Alzheimer’s disease (AD), and the available data indicate similarities between the changes that typically occur in AD and those observed in OBX animals. In...
-
COMPUTER-AIDED DESIGN OF ORGANOPHOSPHORUS INHIBITORS OF UREASE
PublicationBased on the structure of the most potential inhibitor diamidophosphate, various novel groups of inhibitors were developed by knowledge-based design approach with covalent carbon-phosphorus or carbon-phosphorus-carbon bond to improve hydrolytic stability to inhibit the microbial ureases. Designed compounds were evaluated with 10 (LigScore1, LigScore2, PLP1, PLP2, JAIN, PMF, PMF04, LUDI_1, LUDI_2 and LUDI_3) different scoring functions...
-
The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
PublicationBy the reaction of benzoyl chloride, potassium isothiocyanate and the appropriate halogenoaniline, i.e. 2/3/4-(bromo/iodo)aniline, we have obtained five new 1-benzoyl-3-(halogenophenyl)thioureas, namely, 1-benzoyl-3-(2-bromophenyl)- thiourea and 1-benzoyl-3-(3-bromophenyl)thiourea, C14H11BrN2OS, and 1-benzoyl-3-(2-iodophenyl)thiourea, 1-benzoyl-3-(3-iodophenyl)thiourea and 1-benzoyl-3-(4-iodophenyl)thiourea, C14H11IN2OS. Structural...
-
Reactivity induced at 25 K by low-energy electron irradiation of condensed NH3-CH3COOD (1:1) mixture
PublicationW wyniku bombardowania niskoenergetycznymi elektronami skondensowanej mieszaniny kwasu octowego (CH3COOD) i amoniaku (NH3) następuje synteza najprostszego aminokwasu - glicyny - bez potrzeby dodatkowej aktywacji termicznej. Filmy molekularne przed i po bombardowaniu elektronami były badane techniką HREELS.
-
Molecular geometry of hexachlorobenzene
Open Research DataPresented data shows molecular geometry of the ground singlet state of hexachlorobenzene and hexachlorobenzene with potassium atom in 10 angstrom distance. The geometry was obtained via MP2 and CCSD calculations using balanced polarized triple-zeta def2-TZVP basis set. Geometry is provided in the XYZ file format.
-
Allosteric control of Candida albicans glucosamine-6-phosphate synthase.
PublicationPrzedstawiono wyniki badań spektrofluorymetrycznych syntazy GlcN-6-P z Candida albicans oraz enzymu zmutowanego, w którym reszty Trp388 i 690 zostały zamienione na drodze ukierunkowanej mutagenezy na reszty Phe. Metodą spektrofluorymetryczną badano wpływ ligandów: Fru-6-P (substrat), Gln (substrat), UDP-GlcNAc (inhibitor), Glc-6-P (aktywator), DON (analog glutaminy) w odpowiednio dobranych stężeniach. Obecność większości efektorów...
-
Evidence for widespread occurrence of copper in Late Neolithic Poland? A deposit of Funnel Beaker Culture bone products at site 2 in Osłonki (Kuyavia, central Poland)
Publication -
Value of Perfusion-Weighted MR Imaging in the Assessment of Early Cerebral Alterations in Neurologically Asymptomatic HIV-1-Positive and HCV-Positive Patients
Publication -
Molecular Umbrella as A Nanocarrier for Antifungals
PublicationA molecular umbrella composed of two O‐sulfated cholic acid residues was applied for the construction of conjugates with cispentacin, containing a “trimethyl lock” (TML) or o‐dithiobenzylcarbamoyl moiety as a cleavable linker. Three out of five conjugates demonstrated antifungal in vitro activity against C. albicans and C. glabrata but not against C. krusei, with MIC90 values in the 0.22–0.99 mM range and were not hemolytic. Antifungal...
-
Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor
Publication -
Experimental and Computational Fluid Dynamics Studies on Straight and U-Bend Double Tube Heat Exchangers with Active and Passive Enhancement Methods
PublicationIn this work, the authors wanted to demonstrate the possibility to increase the heat transfer efficiency by using simple wire coil inserts to create turbulent flow in the boundary layer as well as air blowing into the annulus of the pipe. Experimental investigations were carried out for four heat exchanger constructions, i.e., plain double tube, turbulized double tube, plain U-bend double tube, U-tube with turbulator, plain double...
-
MOLECULAR PHYSICS
Journals -
The XRD diffraction patterns of LSCNT of different A site nonstoichiometry
Open Research DataThe dataset includes XRD diffraction patterns of La0.27Sr0.54Ce0.09Ni0.1Ti0.9O3-s and La0.3Sr0.6Ce0.1Ni0.1Ti0.9O3-s sintered at 1200oC under air atmosphere for 12 h. Samples were produced using aqueous soft chemistry methods (Pechini).
-
Tris(1-pyrrolidinylcarbodithioato-S,S')-cobalt(III) chloroform disolvate
PublicationTytułowy kompleks tris(1-pirolidynoditiokarbaminiano-S,S')-kobalt(III), będący disolwatem chloroformu zawiera Co(III) oktaedrycznie skoordynowany przez trzy reszty ditiokarbaminowe. Molekuły chloroformu zaangażowane są w tworzenie cząsteczkami kompleksu oddziaływań typu C-H...S
-
Triticale extrudates – Changes of macrostructure, mechanical properties and molecular water dynamics during hydration
Publication -
Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
Publication -
MEL zeolite nanosheet membranes for water purification: insights from molecular dynamics simulations
Publication -
Combining tight-binding and molecular dynamics methods to model the behaviour of metals in the plastic regime
PublicationOpisujemy zastosowanie metody dwuskalowej (kwantowo-klasycznej) w zastosowaniu do metali. Region energetycznie najważniejszy jest traktowany kwantowo, podczas gdy reszta układu jest traktowana klasycznie. Wprowadzamy własną implementację metody oraz przedstawiamy uzyskane wyniki dla metali.
-
Active Suppression of Nonstationary Narrowband Acoustic Disturbances
PublicationIn this chapter, a new approach to active narrowband noise control is presented. Narrowband acoustic noise may be generated, among others, by rotating parts of electro-mechanical devices, such as motors, turbines, compressors, or fans. Active noise control involves the generation of “antinoise”, i.e., the generation of a sound that has the same amplitude, but the opposite phase, as the unwanted noise, which causes them to interfere...
-
Design of serine proteinase inhibitors by combinatorial chemistry using trypsin inhibitor SFTI‐1 as a starting structure
Publication -
Structure-activity relationship study of tetrapeptide inhibitors of the Vascular Endothelial Growth Factor A binding to Neuropilin-1
Publication -
Molecular modelling of transition state analogue inhibitors of glucosamine-6-P synthase and glucose-6-P isomerase.
PublicationStruktura kompleksu 2-amino-2-deoksy-D-glucitolo-6-P (ADGP) z centrum aktywnym syntazy GlcN-6-P z E. coli została wykorzystAna jako punkt wyjścia do modelowania molekularnego analogów ADGP. Używając programu GROMOS96 wygenerowano konformacje analogów o najniższych energiach wewnętrznych, które następnie ''dokowano'' w centrum aktywnym enzymu. Dokonano syntezy wybranych związków i określono parametry kinetyczne i termodynamiczne...
-
VIBRATION SURVEILLANCE DURING MILLING OF FLEXIBLE DETAILS WITH A USE OF THE ACTIVE OPTIMAL CONTROL
PublicationThe main goal of modern machining operations is to achieve increasingly better performance. High Speed Machining and/or High Performance Cutting, despite a lot of advantages, have also some drawbacks, for example, a possibility of losing stability and development of self-excited chatter vibration. This paper presents an approach of vibration surveillance during high speed milling with a use of active optimal control. Non-stationary...
-
Paweł Możejko dr hab.
People -
Procognitive activity of nitric oxide inhibitors and donors in animal models
PublicationNitric oxide is a small gaseous molecule that plays important roles in the majority of biological functions. Impairments of NO-related pathways contribute to the majority of neurological disorders, such as Alzheimer’s disease (AD), and mental disorders, such as schizophrenia. Cognitive decline is one of the most serious impairments accompanying both AD and schizophrenia. In the present study, the activities of NO donors, slow (spermine...
-
Lancet HIV
Journals -
HIV Nursing
Journals -
HIV MEDICINE
Journals -
Piotr Lorens prof. dr hab. inż. arch.
PeopleProf. Piotr Lorens - PhD, DSc., urban planner. Lecturer in urban design and development and - since 2007 - Head of the Department of Urban Design and Regional Planning at the Faculty of Architecture, Gdansk University of Technology. His university activities also include coordination of the research and EU Social Fund projects. Based on these projects he was responsible for organization and coordination of the post-graduate studies...