Search results
- 1.0558477 - ÚFCH JH 2023 RIV CH eng J - Journal Article
Ferus, Martin - Knížek, Antonín - Petera, Lukáš - Pastorek, Adam - Hrnčířová, J. - Jankovič, L. - Ivanek, Ondřej - Šponer, Jiří - Křivková, Anna - Saeidfirozeh, Homa - Civiš, Svatopluk - Chatzitheodoridis, E. - Mráziková, Klaudia - Nejdl, L. - Saija, F. - Šponer, Judit E. - Cassone, G.
Formamide-Based Post-impact Thermal Prebiotic Synthesis in Simulated Craters: Intermediates, Products and Mechanism.
Frontiers in Astronomy and Space Sciences. Roč. 9, May 2022 (2022), č. článku 882145. E-ISSN 2296-987X
R&D Projects: GA ČR(CZ) GA21-11366S; GA MŠMT EF16_019/0000778
Institutional support: RVO:61388955 ; RVO:68081707
Keywords : high-energy chemistry * organic-molecules * gale crater * basis-sets * unified mechanism * hydrogen-cyanide * building-blocks * shock synthesis * purine ring * amino-acids * prebiotic chemistry * origin of life * formamide * FTIR spectroscopy * quantum-mechanical calculations * ab initio molecular dynamics * metadynamics
OECD category: Physical chemistry; Physical chemistry (BFU-R)
Impact factor: 3, year: 2022
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0332124 - 2.0555405 - BFÚ 2022 RIV US eng J - Journal Article
Mráziková, Klaudia - Šponer, Jiří - Mlýnský, Vojtech - Auffinger, P. - Kruse, Holger
Short-Range Imbalances in the AMBER Lennard-Jones Potential for (Deoxy)Ribose center dot center dot center dot Nucleobase Lone-Pair center dot center dot center dot pi Contacts in Nucleic Acids.
Journal of Chemical Information and Modeling. Roč. 61, č. 11 (2021), s. 5644-5657. ISSN 1549-9596. E-ISSN 1549-960X
R&D Projects: GA MŠMT EF15_003/0000477; GA ČR(CZ) GA21-23718S
Institutional support: RVO:68081707
Keywords : molecular-dynamics simulations * polarizable force-field * basis-sets * base stacking * b-dna
OECD category: Pharmacology and pharmacy
Impact factor: 6.162, year: 2021
Method of publishing: Open access
https://pubs.acs.org/doi/10.1021/acs.jcim.1c01047
Permanent Link: http://hdl.handle.net/11104/0329926 - 3.0542518 - ÚFCH JH 2022 RIV CH eng J - Journal Article
Petera, Lukáš - Mráziková, Klaudia - Nejdl, L. - Zemánková, K. - Vaculovičová, M. - Pastorek, Adam - Civiš, Svatopluk - Kubelík, Petr - Heays, Alan - Cassone, Giuseppe - Šponer, Jiří - Ferus, Martin - Šponer, Judit E.
Prebiotic Route to Thymine from Formamide-A Combined Experimental-Theoretical Study.
Molecules. Roč. 26, č. 8 (2021), č. článku 2248. E-ISSN 1420-3049
R&D Projects: GA ČR GA19-03314S; GA MŠMT EF16_019/0000778
Institutional support: RVO:61388955 ; RVO:68081707
Keywords : formamide * thymine * uracil * prebiotic chemistry * origin of life
OECD category: Physical chemistry; Biochemistry and molecular biology (BFU-R)
Impact factor: 4.927, year: 2021
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0319915File Download Size Commentary Version Access 0542518.pdf 3 2.4 MB open access Publisher’s postprint open-access - 4.0541887 - BFÚ 2022 RIV US eng J - Journal Article
Zhang, Z. - Vogele, J. - Mráziková, Klaudia - Kruse, Holger - Cang, X. - Woehnert, J. - Krepl, Miroslav - Šponer, Jiří
Phosphorothioate Substitutions in RNA Structure Studied by Molecular Dynamics Simulations, QM/MM Calculations, and NMR Experiments.
Journal of Physical Chemistry B. Roč. 125, č. 3 (2021), s. 825-840. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GA20-16554S; GA MŠMT EF15_003/0000477
Institutional support: RVO:68081707
Keywords : RNA Structure * Molecular Dynamics Simulations * QM/MM Calculations * NMR Experiments
OECD category: Physical chemistry
Impact factor: 3.466, year: 2021
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jpcb.0c10192
Permanent Link: http://hdl.handle.net/11104/0319383 - 5.0540054 - BFÚ 2021 RIV US eng J - Journal Article
Mráziková, Klaudia - Mlýnský, Vojtech - Kührová, P. - Pokorná, Pavlína - Kruse, Holger - Krepl, Miroslav - Otyepka, Michal - Banáš, Pavel - Šponer, Jiří
UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations.
Journal of Chemical Theory and Computation. Roč. 16, č. 12 (2020), s. 7601-7617. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA20-16554S; GA MŠMT EF15_003/0000477
Institutional support: RVO:68081707
Keywords : UUCG RNA Tetraloop * Force-Field * MD Simulations
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 6.006, year: 2020
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jctc.0c00801
Permanent Link: http://hdl.handle.net/11104/0317722 - 6.0537822 - BFÚ 2021 RIV DE eng J - Journal Article
Kruse, Holger - Mráziková, Klaudia - D'Ascenzo, L. - Šponer, Jiří - Auffinger, P.
Short but Weak: The Z-DNA Lone-Pair center dot center dot center dot pi Conundrum Challenges Standard Carbon Van der Waals Radii.
Angewandte Chemie - International Edition. Roč. 59, č. 38 (2020), s. 16553-16560. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA MŠMT EF15_003/0000477
Institutional support: RVO:68081707
Keywords : stacking interactions * aromatic rings * b-dna * crystals * recognition * bonds
OECD category: Inorganic and nuclear chemistry
Impact factor: 15.336, year: 2020
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/10.1002/anie.202004201
Permanent Link: http://hdl.handle.net/11104/0315658 - 7.0537466 - BFÚ 2021 RIV DE eng J - Journal Article
Bizzarri, B.M. - Manini, P. - Lino, V. - D'Ischia, M. - Kapralov, M. - Krasavin, E. - Mráziková, Klaudia - Šponer, Jiří - Šponer, Judit E. - Di Mauro, E. - Saladino, R.
High-Energy Proton-Beam-Induced Polymerization/Oxygenation of Hydroxynaphthalenes on Meteorites and Nitrogen Transfer from Urea: Modeling Insoluble Organic Matter?
Chemistry - A European Journal. Roč. 26, č. 65 (2020), s. 14919-14928. ISSN 0947-6539. E-ISSN 1521-3765
Institutional support: RVO:68081707
Keywords : ultraviolet-irradiation * aromatic-hydrocarbons * naphthalene * chondrites * mechanism * formamide
OECD category: Inorganic and nuclear chemistry
Impact factor: 5.236, year: 2020
Method of publishing: Limited access
https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202002318
Permanent Link: http://hdl.handle.net/11104/0315261