A5031112820- Advanced NMR Techniques and Applications
- Advanced Chemical Physics Studies
- Solid-state spectroscopy and crystallography
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Molecular spectroscopy and chirality
- DNA and Nucleic Acid Chemistry
- Crystallization and Solubility Studies
- NMR spectroscopy and applications
- Atomic and Molecular Physics
- Electron Spin Resonance Studies
- Supramolecular Chemistry and Complexes
- Inorganic Fluorides and Related Compounds
- Molecular Spectroscopy and Structure
- Enzyme Structure and Function
- Spectroscopy and Quantum Chemical Studies
- Advanced MRI Techniques and Applications
- Metal-Organic Frameworks: Synthesis and Applications
- Advanced Physical and Chemical Molecular Interactions
- Mass Spectrometry Techniques and Applications
- Fluorine in Organic Chemistry
- Chemical Thermodynamics and Molecular Structure
- Machine Learning in Materials Science
- Supramolecular Self-Assembly in Materials
- Chemical Synthesis and Characterization
Czech Academy of Sciences, Institute of Macromolecular Chemistry
2016-2025
Czech Academy of Sciences
2004-2016
Clark University
2001
Masaryk University
1999-2000
Charles University
2000
Alginate gels are an outstanding biomaterial widely applicable in tissue engineering, medicine, and pharmacy for cell transplantation, wound healing efficient bioactive agent delivery, respectively. This contribution provides new comprehensive insight into the atomic-resolution structure dynamics of polyvalent ion-cross-linked alginate microbead formulations. By applying various advanced solid-state NMR (ssNMR) spectroscopy techniques, we verified homogeneous distribution cross-linking ions...
The remarkably diverse affinity of alginate (ALG) macromolecules for polyvalent metal ions makes cross-linked gels an outstanding biomaterial. Surprisingly, however, very little is known about their interactions and structural transformations in physiological environments. To bridge this gap, we prepared a set ALG by various monitored changes at different media simulating gastric intestinal fluids cellular For these studies, used multinuclear solid-state NMR (ss-NMR) spectroscopy, which...
The focus here is on the structural study of isothiouronium salts and application intermolecular distances obtained by solid-state NMR (ssNMR) in determining crystal structures from powder diffraction data. synthesis three new tetrafluoroborate two bromide compounds presented first, followed spectroscopic studies. tetrafluoroborates were further analysed using advanced ssNMR techniques to obtain a set 19 F... 13 C, 11 B... B, 1 H... H C... with an estimation their precision. These...
Solids that combine long-range order with rapid molecular reorientation offer a promising approach for the development of novel class functional materials potential applications in science and nanotechnology. In this contribution, capability dicarbollide ions to undergo self-assembly processes suitable macromolecules is demonstrated, strategy leading formation structurally dynamically well-defined amphidynamic polymeric composites introduced. For purpose, three nanocomposites were...
Metal-organic frameworks (MOFs), owing to their unique architecture, attract consistent attention in the design of high-performance Li battery materials. Here, we report a new category ion-conducting crystalline materials for all-solid-state electrolytes based on an MIL53(Al) framework featuring superchaotropic metallacarborane (Li+CoD-) salt and present first quantitative data Li+ ion sites, local dynamics, chemical exchange, formation charge-transfer pathways. We used multinuclear...
Accurate estimates of intermolecular interaction energy, ΔE, are crucial for modeling the properties organic electronic materials and many other systems. For a diverse set 50 dimers comprising up to atoms (Set50-50, with 7 its members being models single-stacking junctions), benchmark ΔE data were compiled. They obtained by focal-point strategy, which involves computations using canonical variant coupled cluster theory singles, doubles, perturbative triples [CCSD(T)] performed while applying...
DFT methods were employed to compute the 13C NMR chemical shift tensor (CST) parameters for crystals of YAF peptides (Tyr-Ala-Phe) with different stereochemistry Ala residue. Tyr-d-Ala-Phe 1 crystallizes in C2 space group while Tyr- l-Ala-Phe either P21212 (2a) or P65 (2b). PISEMA MAS measurements samples a natural abundance 1H and nuclei 2H QUADECHO experiments deuterium labeled aromatic rings used analyze geometry time scale molecular motion. At ambient temperature, tyrosine ring sample is...
Crystal structure determination in the absence of diffraction data still remains a challenge. In this contribution, we demonstrate complete reconstruction crystal decitabine exclusively from 1H and 13C solid-state NMR (ss-NMR) chemical shifts through comparison with parameters calculated for density functional theory-optimized, computer-generated predictions. particular, discuss previously unconsidered influence long-range molecular packing symmetry on subsequent selection correct structure....
The difficulty in the prediction of complicated solid-state structure boronic acid derivatives, resulting from complex pathway reversible covalent interactions, represents a significant obstacle to development new generation advanced supramolecular systems such as organic frameworks efficient anticancer drugs. In this contribution, various 2D 11B-11B NMR correlation techniques supported by DFT calculations were explored formulate reliable tool for monitoring assembly residues solid state....
It has been recognized that the C-H⋯O structural motif can be present in destabilizing as well highly stabilizing intermolecular environments. Thus, it should of interest to describe strength hydrogen bond for constant factors so this intrinsic quantified and compared other types interactions. This description is provided here C2h-symmetric dimers acrylic acid by means calculations employ coupled-cluster theory with singles, doubles, perturbative triples [CCSD(T)] together an extrapolation...
A general, easy-to-implement strategy for mapping the structure of organic phases integrated in mesoporous silica drug delivery devices is presented. The approach based on a few straightforward solid-state NMR techniques has no limitations regarding concentrations active compounds and enables discrimination various phases. This way, among range typical arrangements solvent molecules, unique, previously unknown organogel phase self-assembled tapentadol glucofurol as was unveiled clearly...
Uncertainties in the structure determination of peptide analogs boronic acid, exacerbated by many coordination modes boron, represent an obstacle understanding their role living organisms and thus also developing next generation anticancer drugs. For that reason, we present here a general experimental-computational strategy allowing complex acid derivatives with extensive conformational variability. We demonstrate successful solution crystal structures two nonsolvated polymorphs ixazomib...
Despite the extensive use of boron-modified phenol–formaldehyde polymers as insulating materials in soft magnetic composites (SMCs), structure and arrangement inorganic cross-linking units these systems have not been fully elucidated. To clarify structure, configuration, distribution boron cross-links materials, resins modified by boric acid were synthesized characterized using advanced multiple-quantum 11B–11B MAS NMR correlation techniques combined with quantum chemical geometry...
Precise structural analysis of multiphase polymeric nanocomposites remains a challenge even in the presence high-quality X-ray diffraction data. This contribution thus addresses our attempt to formulate combined analytical strategy for obtaining atomic-resolution structure multicomponent solids with complex nanodomain architecture. In this strategy, through application T1-filtered solid-state NMR spectroscopy, individual components are successively distinguished and selected, corresponding...
There has been a growing interest in quantitative predictions of the intermolecular binding energy large complexes. One most important quantum chemical techniques capable such is domain-based local pair natural orbital (DLPNO) scheme for coupled cluster theory with singles, doubles, and iterative triples [CCSD(T)], whose results are extrapolated to complete basis set (CBS) limit. Here, DLPNO-based focal-point method devised aim obtaining CBS-extrapolated values that very close their...
ADVERTISEMENT RETURN TO ISSUEPREVCommunicationNEXTGeometric Dependence of 3hJ(31P−15N) and 2hJ(31P−1H) Scalar Couplings in Protein−Nucleotide ComplexesJiri Czernek Rafael BrüschweilerView Author Information Gustaf H. Carlson School Chemistry Biochemistry Clark University, Worcester, Massachusetts 01610 Cite this: J. Am. Chem. Soc. 2001, 123, 44, 11079–11080Publication Date (Web):October 13, 2001Publication History Received3 July 2001Published online13 October inissue 1 November...
Two polymorphs of the drug compound metergoline (C25H29N3O2) were investigated in detail by solid-state NMR measurements. The results have been analysed an advanced procedure, which uses experimental input together with quantum chemical calculations that performed for molecular crystals. In this way, it was possible to assign total 40 1H–13C correlation pairs a highly complex system, namely, dynamically disordered polymorph two independent molecules unit cell large volume 4234 Å3. For...