Search results
- 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 - 2.0558477 - 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 - 3.0557879 - 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 - 4.0500251 - 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/11104/0292352File Download Size Commentary Version Access 0500251.pdf 2 1 MB Publisher’s postprint require - 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 - 6.0351148 - 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 - 7.0310561 - 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