Search results
- 1.0559713 - ÚOCHB 2023 RIV US eng J - Journal Article
Vymětal, Jiří - Mertová, Kateřina - Boušová, Kristýna - Šulc, Josef - Tripsianes, K. - Vondrášek, Jiří
Fusion of two unrelated protein domains in a chimera protein and its 3D prediction: Justification of the x-ray reference structures as a prediction benchmark.
Proteins-Structure, Function and Bioinformatics. Roč. 90, č. 12 (2022), s. 2067-2079. ISSN 0887-3585. E-ISSN 1097-0134
R&D Projects: GA MŠMT(CZ) LM2018131; GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA19-03488S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : 3D structure prediction * fusion proteins * molecular simulations * X-ray crystallography
OECD category: Biochemistry and molecular biology
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/prot.26398
Permanent Link: https://hdl.handle.net/11104/0332921 - 2.0558899 - ÚT 2023 RIV GB eng J - Journal Article
Wehinger, G.D. - Ambrosetti, A. - Cheula, R. - Ding, Z-B. - Isoz, Martin - Kreitz, B. - Kuhlmann, K. - Kutscherauer, M. - Niyogi, K. - Poissonnier, J. - Réocreux, R. - Rudolf, D. - Wagner, J. - Zimmermann, R. - Bracconi, M. - Freund, H. - Krewer, U. - Maestri, M.
Quo vadis multiscale modeling in reaction engineering? - A perspective.
Chemical Engineering Research and Design. Roč. 184, August (2022), s. 39-58. ISSN 0263-8762. E-ISSN 1744-3563
Institutional support: RVO:61388998
Keywords : multiscale modeling * reaction engineering * molecular simulations * microkinetics * CFD
OECD category: Chemical process engineering
Impact factor: 3.9, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0263876222002568
Permanent Link: https://hdl.handle.net/11104/0332538 - 3.0554123 - BC 2022 RIV GB eng J - Journal Article
Kaščáková, B. - Kotál, Jan - Martins, Larissa Almeida - Beránková, Z. - Langhansová, H. - Calvo, E. - Crossley, J. - Havlíčková, P. - Dyčka, F. - Prudníková, T. - Kutý, M. - Kotsyfakis, Michalis - Chmelař, J. - Smatanová, I.
Structural and biochemical characterization of the novel serpin Iripin-5 from Ixodes ricinus.
Acta Crystallographica Section D-Structural Biology. Roč. 77, SEP 1 2021 (2021), s. 1183-1196. ISSN 2059-7983. E-ISSN 2059-7983
Institutional support: RVO:60077344
Keywords : tick salivary protein * molecular simulations * crystal-structure * inhibitors * mechanism * crystallography * interface * ovalbumin * immunity * features * serpins * serine protease inhibitors * Iripin-5 * X-ray structure * Ixodes ricinus * tick saliva
OECD category: Biochemistry and molecular biology
Impact factor: 5.699, year: 2021
Method of publishing: Limited access
https://scripts.iucr.org/cgi-bin/paper?S2059798321007920
Permanent Link: http://hdl.handle.net/11104/0328758 - 4.0524034 - ÚMCH 2021 RIV NL eng J - Journal Article
Kovář, P. - Škoda, J. - Pospíšil, M. - Melánová, Klára - Svoboda, J. - Beneš, L. - Kutálek, P. - Zima, Vítězslav - Bureš, F.
How N-(pyridin-4-yl)pyridin-4-amine and its methyl and nitro derivatives are arranged in the interlayer space of zirconium sulfophenylphosphonate: a problem solved by experimental and calculation methods.
Journal of Computer-Aided Molecular Design. Roč. 34, č. 6 (2020), s. 683-695. ISSN 0920-654X. E-ISSN 1573-4951
R&D Projects: GA ČR(CZ) GA17-10639S
Institutional support: RVO:61389013
Keywords : zirconium sulfophenylphosphonate * intercalation * molecular simulations
OECD category: Inorganic and nuclear chemistry
Impact factor: 3.686, year: 2020
Method of publishing: Limited access
https://link.springer.com/article/10.1007%2Fs10822-020-00299-w
Permanent Link: http://hdl.handle.net/11104/0308522 - 5.0521486 - ÚCHP 2020 CZ eng A - Abstract
Rezlerová, Eliška - Lísal, Martin
Methane and Carbon Dioxide in Dual-Porosity Organic Matters: Adsorption and Diffusion as seen from Molecular Simulations.
Book of Abstracts. -: -, 2019. ISBN N.
[Konference chemického a procesního inženýrství CHISA 2019 /66./. 21.10.2019-24.10.2019, hotel Jezerka, přehrada Seč]
Institutional support: RVO:67985858
Keywords : molecular simulations * organic material * natural gas
OECD category: Physical chemistry
Permanent Link: http://hdl.handle.net/11104/0306100File Download Size Commentary Version Access 0089.pdf 0 163.6 KB Publisher’s postprint open-access - 6.0478304 - ÚOCHB 2018 RIV US eng J - Journal Article
Vuorio, J. - Vattulainen, I. - Martinez-Seara, Hector
Atomistic fingerprint of hyaluronan-CD44 binding.
PLoS Computational Biology. Roč. 13, č. 7 (2017), č. článku e1005663. ISSN 1553-734X. E-ISSN 1553-7358
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : molecular simulations * protein interaction * N-glycosylation
OECD category: Physical chemistry
Impact factor: 3.955, year: 2017
http://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1005663
Permanent Link: http://hdl.handle.net/11104/0274415 - 7.0466092 - ÚMCH 2017 RIV US eng J - Journal Article
Svoboda, Jan - Melánová, Klára - Zima, Vítězslav - Beneš, L. - Pšenička, M. - Pospíšil, M. - Kovář, P.
Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods.
Journal of Molecular Modeling. Roč. 22, č. 6 (2016), s. 1-9, č. článku 143. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR(CZ) GA14-13368S
Institutional support: RVO:61389013
Keywords : 1,2 diols * molecular simulations * strontium phenylphosphonate * intercalation
Subject RIV: CA - Inorganic Chemistry
Impact factor: 1.425, year: 2016
Permanent Link: http://hdl.handle.net/11104/0264522 - 8.0456662 - ÚCHP 2016 ES eng C - Conference Paper (international conference)
Moučka, F. - Smith, W.R. - Nezbeda, Ivo
Chemical Potentials, Activity Coefficients and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields.
Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.), s. 93-94. ISBN N.
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : chemical potentials * molecular simulations * polarizable force fields
Subject RIV: CF - Physical ; Theoretical Chemistry
http://rua.ua.es/dspace/bitstream/10045/50110/1/Book_of_Abstracts_EQUIFASE_X_2015.pdf
Permanent Link: http://hdl.handle.net/11104/0257155File Download Size Commentary Version Access SKMBT_C22016021512091.pdf 1 799.7 KB Publisher’s postprint open-access - 9.0435900 - ÚT 2016 CZ eng C - Conference Paper (international conference)
Planková, Barbora - Vinš, Václav - Hrubý, Jan - Duška, Michal - Němec, Tomáš - Celný, D.
Molecular simulation of water vapor–liquid phase interfaces using TIP4P/2005 model.
EFM14 - EXPERIMENTAL FLUID MECHANICS 2014. Les Ulis Cedex: E D P SCIENCES, 2015 - (Dančová, P.; Vít, T.), s. 493-496. EPJ Web of Conferences. ISSN 2100-014X.
[Experimental Fluid Mechanics 2014. Český Krumlov (CZ), 18.11.2014-21.11.2014]
R&D Projects: GA MŠMT(CZ) 7F14466; GA ČR(CZ) GAP101/11/1593
Institutional support: RVO:61388998
Keywords : molecular simulations * surface tension * TIP4P/2005
Subject RIV: BJ - Thermodynamics
Permanent Link: http://hdl.handle.net/11104/0242218 - 10.0388697 - ÚFCH JH 2014 RIV GB eng J - Journal Article
Wallgren, M. - Beranová, Lenka - Pham, Q. D. - Linh, K. - Lidman, M. - Procek, J. - Cyprych, K. - Kinnunen, P. K. J. - Hof, Martin - Gröbner, G.
Impact of oxidized phospholipids on the structural and dynamic organization of phospholipid membranes: a combined DSC and solid state NMR study.
Faraday Discussions. Roč. 161, DEC 2013 (2013), s. 499-513. ISSN 1359-6640. E-ISSN 1364-5498
R&D Projects: GA AV ČR GEMEM/09/E006
Institutional support: RVO:61388955
Keywords : ACYL-CHAIN REVERSAL * MOLECULAR SIMULATIONS * LIPID-MEMBRANES
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.194, year: 2013
Permanent Link: http://hdl.handle.net/11104/0217605