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Development of iminosugar-based glycosidase inhibitors as drug candidates for SARS-CoV-2 virus via molecular modelling and in vitro studies
(Taylor and Francis Group, 2024)
We developed new iminosugar-based glycosidase inhibitors against SARS-CoV-2. Known drugs (miglustat, migalastat, miglitol, and swainsonine) were chosen as lead compounds to develop three classes of glycosidase inhibitors ...
Mononuclear gold(iii) complexes with l-histidine-containing dipeptides: tuning the structural and biological properties by variation of the N-terminal amino acid and counter anion
(Royal Soc Chemistry, Cambridge, 2017)
Gold(III) complexes with different L-histidine-containing dipeptides, [Au(Gly-L-His-N-A,N-P,N3)Cl]Cl center dot 3H(2)O (1a), [Au(Gly-L-His-N-A,N-P,N-3)Cl]NO3 center dot 1.25H(2)O (1b), [Au(L-Ala-L-His-N-A,N-P,N-3)Cl][AuCl4]center ...
Complementary approaches for the evaluation of biocompatibility of 90Y-labeled superparamagnetic citric acid (Fe,Er)3O4 coated nanoparticles
(Elsevier Science Bv, Amsterdam, 2017)
Magnetic nanoparticles (MNPs) are of immense interest for diagnostic and therapeutic applications in medicine. Design and development of new iron oxide-based MNPs for such applications is of rather limited breadth without ...
Crystallographic and Quantum Chemical Study of NH/π Interactions of Metal Ammine Complexes with Aromatic Rings in the Second Coordination Sphere
(American Chemical Society, 2024)
Interactions of coordinated ammonia and C6-aromatic rings were studied by analyzing crystal structures in the Cambridge Structural Database (CSD) and by quantum chemical calculations. Interactions between coordinated ammonia ...
Potential energy surfaces of antiparallel water-water interactions
(Elsevier, 2023)
Antiparallel water-water interaction is a significant interaction between two water molecules and plays an important role in liquid water. The potential energy surface of antiparallel water-water interaction was calculated ...
Benchmarking to DFT-d calculations by ITC experimental data
(1st Journal of Thermal Analysis and Caliometry Conference and 6th V4 (Joint Chech-Hungarian-Polish-Slovakian) Thermoanalytical Conference, Book of Abstracts, June 6-9, 2017, Budapest, Hungary, 2017)
The London forces [1–3], or dispersion, are omnipresent in the nature. It constitutes an important part of the energy contribution to the stabilization of the tertiary structure of peptides, other natural polymers and the ...
Correlation of electrostatic potentials and electron accepting properties of fluorinated cubanes
(Elsevier, 2023)
The recent results on fluorinated cubanes showed good electron accepting abilities of octafluorocubane. Here we did the calculation of electrostatic potentials for cubane and its fluorinated derivatives. Maps of the ...
Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
(Elsevier, 2024)
Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond ...
Computational and crystallographic study of hydrogen bonds in the second coordination sphere of chelated amino acids with a free water molecule: Influence of complex charge and metal ion
(Elsevier, 2024)
Hydrogen bonds of glycine complexes were calculated using quantum chemistry calculations at M06L-GD3/def2-TZVPP level and by analyzing the crystal structures from the Cambridge Structural Database (CSD). One hydrogen bond ...
New Aspects of Alcohol–Alcohol and Alcohol–Water Interactions: Crystallographic and Quantum Chemical Studies of Antiparallel O–H/O–H Interactions
(American Chemical Society, 2024)
New modes of interaction, antiparallel O–H/O–H interactions of alcohol–alcohol dimers and alcohol–water dimers, were studied by analyzing data in the Cambridge Structural Database (CSD) and by calculating potential energy ...