Browsing by Advisor "Hobza, Pavel"
Now showing items 1-20 of 21
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Ab initio quantum chemical calculations on peptides and biomolecular complexes in the gas phase
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2009)Date of defense: 27. 5. 2009 -
Ab initio quantum chemical investigation of phenylacetylene complexes
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2009)Date of defense: 27. 5. 2009 -
Accurate Quantum Mechanical Calculations on Noncovalent Interactions: Rationalization of X-ray Crystal Geometries by Quantum Chemistry Tools
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2017)Date of defense: 19. 4. 2017Spolehlivá a jednoduše aplikovatelná pravidla jsou potřebná v oblasti biochemie, supramolekulární chemie i materiálových vědách. Zároveň množství informací, které můžeme získat z rentgenových krystalových struktur o povaze ... -
Computational Studies of Interactions of Small Molecules with their Biological Targets
Defence status: DEFENDED(Univerzita Karlova, Matematicko-fyzikální fakulta, 2020)Date of defense: 11. 3. 2020The thesis specializes in the computational description of pharmaceutically important compounds. A substantial number of pharmaceutical drugs are small molecules that are bound to an active site of an enzyme by the "lock ... -
Interaction of heteroboranes with biomolecules: Accurate quantum chemical study
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2008)Date of defense: 26. 6. 2008Charles University in Prague Faculty of Science Department of Physical and Macromolecular Chemistry Interaction of heteroboranes with biomolecules: Accurate quantum chemical study Doctoral Thesis Abstract RNDr. Jindřich ... -
Interakce proteinů s inhibitory: kvantověchemická studie
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2011)Date of defense: 20. 6. 2011This dissertation focuses on theoretical studies of the interaction between protein kinases and their inhibitors. Studied protein kinases, cyclin-dependent kinase 2 (CDK2) and CK2 kinase (casein kinase 2) play an important ... -
Molecular modelling in drug development
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2013)Date of defense: 17. 5. 2013Molecular modelling has become a well-established tool for studying biological mole- cules, moreover with the prospect of being useful for drug development. The thesis summarises research on the methodological advances in ... -
Noncovalent Interactions in the Gas Phase and Aqueous Solution: Theoretical Study
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2008)Date of defense: 24. 6. 2008EAPUr rr|lclltal \ alLlť5' 5 Conclusions :, , . In the ia) part of present work we c intera cti on b etween u d"',il ". . . thy;';; il:'::: :íJTj.:lÍ' lI jl.#.ffiJ,lil itt8:"é'siia small number or*u.",7nJ organió solvent ... -
Quantum Chemical Approach for In Silico Drug Design
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2016)Date of defense: 29. 2. 2016Computational approaches have become an established and valuable component of pharmaceutical research. Computer-aided drug design aims to reduce the time and cost of the drug development and also to bring deeper insight ... -
Quantum-chemical and Molecular-dynamical Study of Noncovalent interactions
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2008)Date of defense: 26. 8. 2008Introduction First part of thc thcsis summarizcs rcsults of our studics of noncovalcnt intcractions, invcstigatcd bl cfficicnt computational mcthods. Noncovalcnt interactions are rveaker than covalent bonds, but it does ... -
Quantum-chemical study of noncovalent interactions
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2014)Date of defense: 1. 12. 2014The aim of this thesis is to investigate strength and origin of the stabilization for various types of noncovalent interactions. As this knowledge could lead to a deeper understand- ing and rationalization of the binding ... -
Rational design of Cyclin-Dependent Kinase inhibitors
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2021)Date of defense: 31. 5. 2021 -
Side-chain Side-chain Interactions in Proteins
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2010)Date of defense: 16. 2. 2010Charles University in Prague Faculty of Science Department of Physical and Macromolecular Chemistry Side-chain Side-chain Interactions in Proteins Doctoral Thesis Abstract RNDr. Karel Berka Supervisors: Prof. Ing. Pavel ... -
Struktura a stabilizační energie dimeru fenolu
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2007)Date of defense: 26. 6. 2007 -
Symmetry Adapted Peturbation Theory (SAPT) Calculation on Nucleic Acid Base Pairs
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2007)Date of defense: 26. 6. 2007 -
Theoretical study of non covalent interactions in sandwich and hydrogen bonded complexes
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2007)Date of defense: 26. 6. 2007 -
Theoretical Study of Non-covalent Interaction from small molecules to Biomolecules
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2015)Date of defense: 16. 12. 2015xv Abstract The aim of this thesis is to investigate the accurate stabilization energy and binding free energy in various non-covalent complexes spanned from small organic molecules to biomolecules. Non-covalent interactions ... -
Theoretical Study of Nucleic Acid Bases, Bases Pairs and Drug...DNA Interactions in Different Environments
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2007)Date of defense: 22. 6. 2007 -
Theoretical Study of Nucleic Acid Bases: Tautomerism, Stability and Properties
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2006)Date of defense: 21. 9. 2006 -
Úloha Londonových disperzních sil ve stabilitě struktury DNA: in silico experiment
Defence status: DEFENDED(Univerzita Karlova, Přírodovědecká fakulta, 2009)Date of defense: 27. 5. 2009