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Vývoj a aplikace molekulové dynamiky pro molekulovou spektroskopii
dc.creatorKessler, Jiří
dc.date.accessioned2021-05-20T15:49:35Z
dc.date.available2021-05-20T15:49:35Z
dc.date.issued2017
dc.identifier.urihttp://hdl.handle.net/20.500.11956/87765
dc.description.abstractThis 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...en_US
dc.languageEnglishcs_CZ
dc.language.isoen_US
dc.publisherUniverzita Karlova, Přírodovědecká fakultacs_CZ
dc.subjectmolecular dynamicsen_US
dc.subjectspectra simulationsen_US
dc.subjectquantum chemistryen_US
dc.subjectchiralityen_US
dc.subjectoptical activityen_US
dc.subjectmolekulární dynamikacs_CZ
dc.subjectsimulace spektercs_CZ
dc.subjectkvantová chemiecs_CZ
dc.subjectchiralitacs_CZ
dc.subjectoptická aktivitacs_CZ
dc.titleDevelopment and applications of molecular dynamics for molecular spectroscopyen_US
dc.typerigorózní prácecs_CZ
dcterms.created2017
dcterms.dateAccepted2017-08-31
dc.description.departmentKatedra fyzikální a makromol. chemiecs_CZ
dc.description.departmentDepartment of Physical and Macromolecular Chemistryen_US
dc.description.facultyFaculty of Scienceen_US
dc.description.facultyPřírodovědecká fakultacs_CZ
dc.identifier.repId193071
dc.title.translatedVývoj a aplikace molekulové dynamiky pro molekulovou spektroskopiics_CZ
dc.identifier.aleph002152007
thesis.degree.nameRNDr.
thesis.degree.levelrigorózní řízenícs_CZ
thesis.degree.disciplineModeling of Chemical Properties of Nano- and Biostructuresen_US
thesis.degree.disciplineModelování chemických vlastností nano- a biostrukturcs_CZ
thesis.degree.programChemistryen_US
thesis.degree.programChemiecs_CZ
uk.thesis.typerigorózní prácecs_CZ
uk.taxonomy.organization-csPřírodovědecká fakulta::Katedra fyzikální a makromol. chemiecs_CZ
uk.taxonomy.organization-enFaculty of Science::Department of Physical and Macromolecular Chemistryen_US
uk.faculty-name.csPřírodovědecká fakultacs_CZ
uk.faculty-name.enFaculty of Scienceen_US
uk.faculty-abbr.csPřFcs_CZ
uk.degree-discipline.csModelování chemických vlastností nano- a biostrukturcs_CZ
uk.degree-discipline.enModeling of Chemical Properties of Nano- and Biostructuresen_US
uk.degree-program.csChemiecs_CZ
uk.degree-program.enChemistryen_US
thesis.grade.csUznánocs_CZ
thesis.grade.enRecognizeden_US
uk.abstract.enThis 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...en_US
uk.file-availabilityV
uk.grantorUniverzita Karlova, Přírodovědecká fakulta, Katedra fyzikální a makromol. chemiecs_CZ
thesis.grade.codeU
uk.publication-placePrahacs_CZ
uk.thesis.defenceStatusU


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