Název: Vývoj a aplikace molekulové dynamiky pro molekulovou spektroskopii
Překlad názvu: Development and applications of molecular dynamics for molecular spectroscopy
Autoři: Kessler, Jiří ; Bouř, Petr (vedoucí práce) ; Bludský, Ota (oponent) ; Setnička, Vladimír (oponent)
Typ dokumentu: Disertační práce
Rok: 2017
Jazyk: eng
Abstrakt: This Thesis deals with simulations of chiroptical spectra using a combination of molecular dynamics and quantum chemistry. Molecular dynamics was used to explore conformational behaviour of studied systems (proteins), quantum chemistry for calculation of spectral prop- erties. The Quantum chemical methods are limited to relatively small systems. We overcome this problem mostly by a fragmentation of studied systems, when smaller, computationally feasible, fragments are created and used for the quantum chemical calculations. Calculated properties were then transferred to the big molecule. Vibrational Optical Activity (VOA) spectra of poly-L-glutamic acid fibrils (PLGA), insulin prefibrillar form and native globular proteins were studied. The simulated spectra provided satisfactory agreement with the experiment and were used for its interpretation. Experimental Vibrational Circular Dichroism (VCD) spectra of poly-L-glutamic acid fibrils were only qualitatively reproduced by the simulation. We could reproduce the major amide I band and a smaller negative band associated with the side chain carboxyl group. Our simulation procedure was then extended to a set of globular proteins and their Raman Optical Activity (ROA) spectra. Here we achieved an exceptional precision. For example, we were able to reproduce...
Klíčová slova: chiralita; kvantová chemie; molekulární dynamika; optická aktivita; simulace spekter; chirality; molecular dynamics; optical activity; quantum chemistry; spectra simulations

Instituce: Fakulty UK (VŠKP) (web)
Informace o dostupnosti dokumentu: Dostupné v digitálním repozitáři UK.
Původní záznam: http://hdl.handle.net/20.500.11956/86694

Trvalý odkaz NUŠL: http://www.nusl.cz/ntk/nusl-357975


Záznam je zařazen do těchto sbírek:
Školství > Veřejné vysoké školy > Univerzita Karlova > Fakulty UK (VŠKP)
Vysokoškolské kvalifikační práce > Disertační práce