- Reaction mechanism of glutamate carboxypeptidase II revealed by mutagenesis, X-ray crystallography and computational methods2009 | Faculty of Science
- QM and QM/MM umbrella sampling MD study of the formation of Hg(II)-thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH2020 | Faculty of Mathematics and Physics
- Binding of piano-stool Ru(II) complexes to DNA; QM/MM study2012 | Faculty of Mathematics and Physics
- A double-QM/MM method for investigating donor-acceptor electron-transfer reactions in solution2014 | Faculty of Mathematics and Physics
- Reaction Mechanism of Ru(II) Piano-Stool Complexes: Umbrella Sampling QM/MM MD Study2014 | Faculty of Mathematics and Physics
- Predicting Effects of Site-Directed Mutagenesis on Enzyme Kinetics by QM/MM and QM Calculations: A Case of Glutamate Carboxypeptidase II2022 | Faculty of Science, Central Library of Charles University
- Protein environment affects the water-tryptophan binding mode. MD, QM/MM, and NMR studies of engrailed homeodomain mutants2018 | Faculty of Mathematics and Physics
- Computational Study of Organometallic Interactions with Models of DNA/RNA and Proteins Using Tools of Quantum Chemistry and Molecular MechanicsPublication without faculty affiliation
- A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene2017 | Faculty of Science
- Molecular Aspects of the Reactivation Process of Acetylcholinesterase Inhibited by Cyclosarin2011 | Publication without faculty affiliation
- Novel Substrate-Based Inhibitors of Human Glutamate Carboxypeptidase II with Enhanced Lipophilicity2011 | Faculty of Science, Central Library of Charles University
- Molecular modeling and in vitro reactivation study between the oxime BI-6 and acetylcholinesterase inhibited by different nerve agents2015 | Publication without faculty affiliation
- Side Chain and Flexibility Contributions to the Raman Optical Activity Spectra of a Model Cyclic Hexapeptide2010 | Faculty of Mathematics and Physics
- Computer modeling of biomolecules2011 | Faculty of Mathematics and Physics
- Comparison of human glutamate carboxypeptidases II and III reveals their divergent substrate specificities2016 | Faculty of Science
- Protein-Ligand Interactions in the STING Binding Site Probed by Rationally Designed Single-Point Mutations: Experiment and Theory2021 | Faculty of Science, Central Library of Charles University
- Computational enzymology and organophosphorus degrading enzymes: promising approaches toward remediation technologies of warfare agents and pesticides2016 | Publication without faculty affiliation
- Role of Environmental Dynamic Polarizability in Static Excited State Properties of Embedded Molecular Systems: Application to Disordered Fluorographene Systems2023 | Faculty of Mathematics and Physics
- Tryptophan to Tryptophan Hole Hopping in an Azurin Construct2023 | Faculty of Mathematics and Physics
- Enzymatic Synthesis of 3'-5', 3'-5' Cyclic Dinucleotides, Their Binding Properties to the Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations2021 | Faculty of Science, Central Library of Charles University
- Metal Interactions with Nucleobases, Base Pairs, and Oligomer Sequences; Computational Approach2016 | Faculty of Mathematics and Physics
- Oxime K074-in vitro and in silico reactivation of acetylcholinesterase inhibited by nerve agents and pesticides2020 | Publication without faculty affiliation
- Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors2019 | Central Library of Charles University
- Enzymatic Preparation of 2′–5′,3′–5′-Cyclic Dinucleotides, Their Binding Properties to Stimulator of Interferon Genes Adaptor Protein, and Structure/Activity Correlations2019 | Faculty of Science, Central Library of Charles University
- Spectral characterization of the main pigments in the plant photosynthetic apparatus by theory and experiment2022 | Faculty of Mathematics and Physics
- 1.2 angstrom resolution crystal structure of Escherichia coli WrbA holoprotein2013 | Faculty of Science
- A new grand-canonical potential for the thermodynamic description of the reactions in solutions with constant pH2021 | Faculty of Mathematics and Physics, Central Library of Charles University
- Determination of Absolute Configuration in Chiral Solvents with Nuclear Magnetic Resonance. A Combined Molecular Dynamics/Quantum Chemical Study2015 | Faculty of Science, Central Library of Charles University
