Search results

  1. 1.
    0560737 - BFÚ 2023 RIV CH eng J - Journal Article
    Amante, G. - Šponer, Judit E. - Šponer, Jiří - Saija, F. - Cassone, G.
    A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks.
    Entropy. Roč. 24, č. 8 (2022), č. článku 1012. E-ISSN 1099-4300
    Institutional support: RVO:68081707
    Keywords : prebiotic chemistry * astrobiology * origins of life * ab initio molecular dynamics * metadynamics * density functional theory
    OECD category: Physical chemistry
    Impact factor: 2.7, year: 2022
    Method of publishing: Open access
    https://www.mdpi.com/1099-4300/24/8/1012
    Permanent Link: https://hdl.handle.net/11104/0340755
     
     
  2. 2.
    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
     
     
  3. 3.
    0557879 - ÚACH 2024 RIV US eng J - Journal Article
    Perumalla, D. - Ghorai, S. - Pal, T. - Hnyk, Drahomír - Holub, Josef - Jemmis, E. D.
    Rearrangement of dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view.
    Journal of Computational Chemistry. Roč. 44, č. 3 (2023), s. 256-260. ISSN 0192-8651. E-ISSN 1096-987X
    R&D Projects: GA ČR(CZ) GA22-03945S
    Institutional support: RVO:61388980
    Keywords : molecular-dynamics * carboranes * carborane cation * metadynamics * tropylium rearrangement
    OECD category: Inorganic and nuclear chemistry
    Impact factor: 3, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1002/jcc.26880
    Permanent Link: https://hdl.handle.net/11104/0337479
     
     
  4. 4.
    0500251 - ÚFCH JH 2019 RIV US eng J - Journal Article
    Muchová, E. - Bezek, M. - Suchan, J. - Cibulka, R. - Slavíček, Petr
    Molecular dynamics and metadynamics simulations of [2 + 2] photocycloaddition.
    International Journal of Quantum Chemistry. Roč. 118, č. 10 (2018), č. článku e25534. ISSN 0020-7608. E-ISSN 1097-461X
    R&D Projects: GA ČR(CZ) GA17-04068S
    Institutional support: RVO:61388955
    Keywords : ab initio dynamics * [2 + 2] cycloaddition * metadynamics
    OECD category: Physical chemistry
    Impact factor: 2.263, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0292352
    FileDownloadSizeCommentaryVersionAccess
    0500251.pdf21 MBPublisher’s postprintrequire
     
     
  5. 5.
    0369244 - ÚOCHB 2012 RIV US eng J - Journal Article
    Vymětal, Jiří - Vondrášek, Jiří
    Gyration- and Inertia-Tensor-Based Collective Coordinates for Metadynamics. Application on the Conformational Behavior of Polyalanine Peptides and Trp-Cage Folding.
    Journal of Physical Chemistry A. Roč. 115, č. 41 (2011), s. 11455-11465. ISSN 1089-5639. E-ISSN 1520-5215
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : metadynamics * protein folding * molecular simulations * collective coordinates
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.946, year: 2011
    Permanent Link: http://hdl.handle.net/11104/0006737
     
     
  6. 6.
    0351148 - ÚOCHB 2011 RIV US eng J - Journal Article
    Vymětal, Jiří - Vondrášek, Jiří
    Metadynamics As a Tool for Mapping the Conformational and Free-Energy Space of Peptides - The Alanine Dipeptide Case Study.
    Journal of Physical Chemistry B. Roč. 114, č. 16 (2010), s. 5632-5642. ISSN 1520-6106. E-ISSN 1520-5207
    R&D Projects: GA MŠMT LC512
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : metadynamics * alanine dipeptide * explicit water models
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 3.603, year: 2010
    Permanent Link: http://hdl.handle.net/11104/0006157
     
     
  7. 7.
    0310561 - ÚOCHB 2009 RIV DE eng J - Journal Article
    Valdes, Haydee - Spiwok, V. - Řezáč, Jan - Reha, D. - Abo-Riziq, A. - de Vries, M. S. - Hobza, Pavel
    Potential-energy and free-energy surfaces of glycyl-phenylalanyl-alanine (GFA) tripeptide: Experiment and theory.
    [Povrch potenciální a volné energie tripeptidu glycin-fenylalanin-alanin (GFA): experiment a teorie.]
    Chemistry - A European Journal. Roč. 14, č. 16 (2008), s. 4886-4898. ISSN 0947-6539. E-ISSN 1521-3765
    R&D Projects: GA MŠMT LC512; GA AV ČR IAA400550510
    Institutional research plan: CEZ:AV0Z40550506
    Keywords : ab initio calculations * IR-UV spectra * metadynamics
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 5.454, year: 2008
    Permanent Link: http://hdl.handle.net/11104/0162387
     
     


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