prof. Dr. Jiří Kozelka, PhD.

2023

• Catalytic Mechanism of Formate Dehydrogenase: Computational Studies

  KOZELKA Jiří YURENKO Yevgen NOVOTNÝ Jan MAREK Radek

  Conference abstract

  Year: 2023, type: Conference abstract

2019

• Hydrolysis of chlorido complexes of d8 metals: Old models, new facts

  KOZELKA Jiří

  Article in Periodical

  Inorganica Chimica Acta, year: 2019, volume: 495, edition: SEP 1 2019, DOI

• Monitoring the formate-NAD interaction during formate oxidation in the active site of Candida biodinii formate dehydrogenase

  YURENKO Yevgen KOZELKA Jiří

  Conference abstract

  Year: 2019, type: Conference abstract

2018

• Protein environment affects the water-tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants

  ŠPAČKOVÁ Naděžda TROŠANOVÁ Zuzana SEBESTA F. JANSEN Séverine BURDA J.V. SRB Pavel ZACHRDLA Milan ŽÍDEK Lukáš KOZELKA Jiří

  Article in Periodical

  Physical Chemistry Chemical Physics, year: 2018, volume: 20, edition: 18, DOI

• Water-tryptophan interactions: lone-pair-pi or O-H-pi? Molecular dynamics simulations of beta-galactosidase suggest that both modes can co-exist

  DUREC Matúš MAREK Radek KOZELKA Jiří

  Article in Periodical

  Chemistry - A European Journal, year: 2018, volume: 24, edition: 22, DOI

2017

• Anion-pi interactions in flavoproteins involve a substantial charge-transfer component

  YURENKO Yevgen BAZZI Sophia MAREK Radek KOZELKA Jiří

  Article in Periodical

  Chemistry - A European Journal, year: 2017, volume: 23, edition: 14, DOI

• Lone pair–pi interactions in biological systems: occurrence, function, and physical origin

  KOZELKA Jiří

  Article in Periodical

  European Biophysics Journal With Biophysics Letters, year: 2017, volume: 46, edition: 8, DOI

2016

• Lone-pair–pi interactions: analysis of the physical origin and biolological implications

  NOVOTNÝ Jan BAZZI Sophia MAREK Radek KOZELKA Jiří

  Article in Periodical

  Physical Chemistry Chemical Physics, year: 2016, volume: 18, edition: 28, DOI

2015

• AGOSTIC AND HYDROGEN-BONDING X-H...M INTERACTIONS INVOLVING A d8 METAL CENTER: RECENT ADVANCES TOWARDS THEIR UNDERSTANDING

  KOZELKA Jiří

  Chapter of a book

  Noncovalent Forces, year: 2015, number of pages: 30 s.

• On the Non-Classical Contribution in Lone-Pair-pi Interaction: IQA perspective

  BADRI Zahra FOROUTANNEJAD Cina KOZELKA Jiří MAREK Radek

  Article in Periodical

  Physical Chemistry Chemical Physics, year: 2015, volume: 17, edition: 39, DOI