Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Jiří, Kessler"'
Publikováno v:
Physical Chemistry Chemical Physics. 25:8198-8208
Using combined computational methods, high-quality Raman optical activity spectra of model nucleotides are analyzed, revealing their molecular structure in solution.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::919007f039548e5f27d714250206d13b
https://doi.org/10.1039/d2cp05756e
https://doi.org/10.1039/d2cp05756e
Publikováno v:
Physical chemistry chemical physics : PCCP. 24(33)
Vibrational frequencies of modes involving intermolecular motions in liquids are relatively small, in the Raman scattering close to the excitation frequency, and the bands may merge into a diverging uninterpretable signal. Raman optical activity (ROA
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4a685e0be9239fce9377391e597f08ab
https://pubmed.ncbi.nlm.nih.gov/35946493
https://pubmed.ncbi.nlm.nih.gov/35946493
Intense chiral signal from α-helical poly-l -alanine observed in low-frequency Raman optical activity
Publikováno v:
Physical Chemistry Chemical Physics. 23:26501-26509
Raman optical activity (ROA) spectral features reliably indicate the structure of peptides and proteins, but the signal is often weak. However, we observed significantly enhanced low-frequency bands for α-helical poly-L-alanine (PLA) in solution. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9fd6434c1115606d768334daf0eae4f8
https://doi.org/10.1039/d1cp04401j
https://doi.org/10.1039/d1cp04401j
Polymorphism of Amyloid Fibrils Induced by Catalytic Seeding: A Vibrational Circular Dichroism Study
Publikováno v:
ChemPhysChem. 22:83-91
Amyloidal protein fibrils occur in many biological events, but their formation and structural variability are understood rather poorly. We systematically explore fibril polymorphism for polyglutamic acid (PGA), insulin and hen egg white lysozyme. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb11b992188b14e0435f9a115e0134d8
https://doi.org/10.1002/cphc.202000797
https://doi.org/10.1002/cphc.202000797
Autor:
Jiří Kessler, Petr Bouř
Publikováno v:
Journal of chemical theory and computation. 18(3)
Within harmonic approximations, molecular vibrational spectra are simulated in a standard way through force field diagonalization and following transformation of Cartesian to normal-mode tensor derivatives. This may become tedious for large systems o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::06d41a0467518cff530ee145b272bd5b
https://pubmed.ncbi.nlm.nih.gov/35138830
https://pubmed.ncbi.nlm.nih.gov/35138830
Publikováno v:
Physical chemistry chemical physics : PCCP. 23(31)
α-Synuclein is a neuronal protein which adopts multiple conformations. These can be conveniently studied by the spectroscopy of vibrational optical activity (VOA). However, the interpretation of VOA spectra based on quantum-chemical simulations is d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c013f43aef577bf32b1bb1c5789604e8
https://pubmed.ncbi.nlm.nih.gov/34323256
https://pubmed.ncbi.nlm.nih.gov/34323256
Publikováno v:
Angewandte Chemie International Edition. 58:16495-16498
We report extremely strong chirality transfer from a chiral nickel complex to solvent molecules detected as Raman optical activity (ROA). Electronic energies of the complex were in resonance with the excitation-laser light. The phenomenon was observe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::297c462af4b5e1aca79efb41ae0a38b0
https://doi.org/10.1002/anie.201909603
https://doi.org/10.1002/anie.201909603
Publikováno v:
ChemPlusChem. 85(3)
Chiroptical spectroscopy exploring the interaction of matter with polarized light provides many tools for molecular structure and interaction studies. Here, some recent discoveries are reviewed, primarily in the field of vibrational optical activity.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::44c028e5c5f9d02c1bedf0e1bca55a7c
https://pubmed.ncbi.nlm.nih.gov/32187832
https://pubmed.ncbi.nlm.nih.gov/32187832
Autor:
Petr Bouř, Ewa Machalska, Jiří Kessler, Malgorzata Baranska, Grzegorz Zajac, Agnieszka Kaczor
Publikováno v:
Physical Chemistry Chemical Physics. 20:18038-18046
Biomolecular aggregation is omnipresent in nature and important for metabolic processes or in medical treatment; however, the phenomenon is rather difficult to predict or understand on the basis of computational models. Recently, we found that electr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d4a55c52e06e9bac0fc33d2b3aace470
https://doi.org/10.1039/c8cp01742e
https://doi.org/10.1039/c8cp01742e
Publikováno v:
Physical Chemistry Chemical Physics. 20:4926-4935
Vibrational circular dichroism (VCD) spectroscopy is an excellent method to determine the secondary structure of proteins in solution. Comparison of experimental spectra with quantum-chemical simulations represents a convenient and objective way to e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c17f326c5241c8e0b2cb661b0089f55e
https://doi.org/10.1039/c7cp08016f
https://doi.org/10.1039/c7cp08016f