Mgr. Bc. Gabriela Bučeková

2025

• GROMACS MetaDump

  ROŠINEC Adrián SLANINÁKOVÁ Terézia PAVLÍK Tomáš RANDIAK Róbert SVOBODA Tomáš RAČEK Tomáš BUČEKOVÁ Gabriela SCHINDLER Ondřej ANTOL Matej KŘENEK Aleš BERKA Karel SVOBODOVÁ Radka

  Software

  Year: 2025

• Gromacs MetaDump: a tool for extracting GROMACS simulation metadata

  ROŠINEC Adrián SLANINÁKOVÁ Terézia PAVLÍK Tomáš RANDIAK Róbert SVOBODA Tomáš RAČEK Tomáš BUČEKOVÁ Gabriela SCHINDLER Ondřej ANTOL Matej KŘENEK Aleš BERKA Karel SVOBODOVÁ Radka

  Article in Periodical

  Journal of Cheminformatics, year: 2025, volume: 17, edition: 1, DOI

• MOLEonline: a web-based tool for analysing channels, tunnels and pores (2025 update)

  RAČEK Tomáš VEĽKÝ Dušan BUČEKOVÁ Gabriela SCHINDLER Ondřej HUTAŘOVÁ VAŘEKOVÁ Ivana ŠPAČKOVÁ Anna BAZGIER Václav BERKA Karel SVOBODOVÁ Radka

  Article in Periodical

  Bioinformatics, year: 2025, volume: 41, edition: 9, DOI

• PDBCharges: Quantum-mechanical partial atomic charges for PDB structures

  BUČEKOVÁ Gabriela SCHINDLER Ondřej SVOBODA Tomáš ROŠINEC Adrián RAČEK Tomáš TICHÝ Dominik SVOBODOVÁ Radka

  Conference abstract

  Year: 2025, type: Conference abstract

• PDBCharges: Quantum-Mechanical Partial Atomic Charges for PDB Structures

  SCHINDLER Ondřej SVOBODA Tomáš ROŠINEC Adrián RAČEK Tomáš BUČEKOVÁ Gabriela TICHÝ Dominik BERKA Karel SVOBODOVÁ Radka

  Article in Periodical

  Nucleic Acids Research, year: 2025, volume: 53, edition: W1, DOI

2024

• Rare ring conformations in PDB: Facts or wishful thinking?

  BUČEKOVÁ Gabriela DOSHCHENKO Viktoriia CHARESHNEU Aliaksei PORUBSKÁ Jana PAJTINKA Michal OLEKSIK Michal SVOBODA Tomáš HORSKÝ Vladimír SVOBODOVÁ Radka

  Article in Periodical (without peer review)

  Year: 2024, type: Article in Periodical (without peer review)

2023

• Conformational study of small carbon rings in ligands

  BUČEKOVÁ Gabriela DOSHCHENKO Viktoriia HORSKÝ Vladimír SVOBODOVÁ Radka

  Conference abstract

  Year: 2023, type: Conference abstract

• Invesigating the rare conformation of small rings in ligands

  BUČEKOVÁ Gabriela DOSHCHENKO Viktoriia HORSKÝ Vladimír SVOBODOVÁ Radka

  Appeared in Conference without Proceedings

  Year: 2023, type: Appeared in Conference without Proceedings

2022

• Validation of cycle conformation in small molecules

  BUČEKOVÁ Gabriela DOSHCHENKO Viktoriia CHARESHNEU Aliaksei SVOBODOVÁ Radka

  Conference abstract

  Year: 2022, type: Conference abstract

2020

• Validation of cycle conformation in Protein Data Bank

  BUČEKOVÁ Gabriela PAJTINKA Michal SVOBODOVÁ Radka

  Conference abstract

  Year: 2020, type: Conference abstract