Search results
- 1.0569260 - BFÚ 2023 RIV DE eng J - Journal Article
Paloncyova, M. - Pykal, M. - Kührová, P. - Banáš, P. - Šponer, Jiří - Otyepka, M.
Computer Aided Development of Nucleic Acid Applications in Nanotechnologies.
Small. Roč. 18, č. 49 (2022). ISSN 1613-6810. E-ISSN 1613-6829
R&D Projects: GA ČR(CZ) GA21-23718S
Institutional support: RVO:68081707
Keywords : biosensors * force fields * lipid nanoparticles * MD simulations * nucleic acids * nucleic acid templated assemblies
OECD category: Coating and films
Impact factor: 13.3, year: 2022
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/10.1002/smll.202204408
Permanent Link: https://hdl.handle.net/11104/0340647 - 2.0560299 - FZÚ 2023 RIV US eng J - Journal Article
Arasu, Narendra P. - Vázquez, Héctor
Development of classical force fields for interfaces between single molecules and Au.
Journal of Physical Chemistry A. Roč. 126, č. 30 (2022), s. 5031-5039. ISSN 1089-5639. E-ISSN 1520-5215
R&D Projects: GA ČR GA19-23702S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : single molecule junctions * force fields * molecular dynamics * DFT * junction structure
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpca.2c02514
Permanent Link: https://hdl.handle.net/11104/0333673 - 3.0552364 - ÚOCHB 2023 RIV CH eng J - Journal Article
Lukasheva, N. - Tolmachev, D. - Martinez-Seara, Hector - Karttunen, M.
Changes in the Local Conformational States Caused by Simple Na+ and K+ Ions in Polyelectrolyte Simulations: Comparison of Seven Force Fields with and without NBFIX and ECC Corrections.
Polymers. Roč. 14, č. 2 (2022), č. článku 252. E-ISSN 2073-4360
R&D Projects: GA ČR(CZ) GA19-19561S
Institutional support: RVO:61388963
Keywords : peptides and proteins * counterions * ions * carboxyls * molecular dynamics * force fields
OECD category: Physical chemistry
Impact factor: 5, year: 2022
Method of publishing: Open access
https://doi.org/10.3390/polym14020252
Permanent Link: http://hdl.handle.net/11104/0327511 - 4.0542308 - ÚOCHB 2022 RIV US eng J - Journal Article
Biriukov, Denys - Futera, Z.
Adsorption of Amino Acids at the Gold/Aqueous Interface: Effect of an External Electric Field.
Journal of Physical Chemistry C. Roč. 125, č. 14 (2021), s. 7856-7867. ISSN 1932-7447. E-ISSN 1932-7455
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : cytochrome c * force fields * charge transfer
OECD category: Physical chemistry
Impact factor: 4.177, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcc.0c11248
Permanent Link: http://hdl.handle.net/11104/0319751 - 5.0541730 - FZÚ 2022 RIV DE eng J - Journal Article
Rezek, B. - Hematian, H. - Jíra, J. - Rutherford, D. - Kuliček, J. - Ukraintsev, Egor - Remeš, Zdeněk
Microscopic study of bovine serum albumin adsorption on zinc oxide (0001) surface.
Physica Status Solidi A. Roč. 218, č. 6 (2021), č. článku 2000558. ISSN 1862-6300. E-ISSN 1862-6319
R&D Projects: GA ČR GC19-02858J; GA MŠMT LM2018110
Institutional support: RVO:68378271
Keywords : adhesions * albumin * atomic force microscopy * force fields * zinc oxide
OECD category: Nano-materials (production and properties)
Impact factor: 2.170, year: 2021
Method of publishing: Limited access
https://doi.org/10.1002/pssa.202000558
Permanent Link: http://hdl.handle.net/11104/0319262 - 6.0477446 - ÚOCHB 2018 RIV GB eng J - Journal Article
Rubeš, Miroslav - Trachta, Michal - Koudelková, E. - Bulánek, R. - Kasneryk, Valeryia I. - Bludský, Ota
Methane adsorption in ADOR zeolites: a combined experimental and DFT/CC study.
Physical Chemistry Chemical Physics. Roč. 19, č. 25 (2017), s. 16533-16540. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GBP106/12/G015; GA ČR(CZ) GP14-18521P
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : basis set convergence * molecular dynamics * force fields
OECD category: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 3.906, year: 2017
Permanent Link: http://hdl.handle.net/11104/0273800 - 7.0466027 - ÚCHP 2017 RIV GB eng J - Journal Article
Nezbeda, Ivo - Moučka, F. - Smith, W.R.
Recent Progress in Molecular Simulation of Aqueous Electrolytes: Force Fields, Chemical Potentials and Solubility.
Molecular Physics. Roč. 114, č. 11 (2016), s. 1665-1690. ISSN 0026-8976. E-ISSN 1362-3028
R&D Projects: GA ČR GA15-19542S
Grant - others:NSERC(CA) OGP1041
Institutional support: RVO:67985858
Keywords : force fields * chemical potentials * aqueous electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.870, year: 2016
Permanent Link: http://hdl.handle.net/11104/0264477 - 8.0460465 - ÚCHP 2017 PT eng C - Conference Paper (international conference)
Nezbeda, Ivo - Smith, W.R.
Polarizable versus non-Polarizable Force Fields of Electrolytes: Simulation Methodologies, Chemical Potentials, and Solubility.
Book of Abstracts. Porto: Facultade de Engenharia da Universidade do Porto, 2016 - (Macedo, M.), 1 - O1-4. ISBN 978-989-20-6695-0.
[International Conference on Properties and Phase Equilibria for Product and Process Design /14./. Porto (PT), 22.05.2016-26.05.2016]
Institutional support: RVO:67985858
Keywords : osmtic ensemble * polarizable force fields * solubility of electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0260534File Download Size Commentary Version Access SKMBT_22316060112410.pdf 1 501.2 KB Author´s preprint open-access - 9.0458820 - ÚOCHB 2017 RIV US eng J - Journal Article
Kaminský, Jakub - Jensen, F.
Conformational Interconversions of Amino Acid Derivatives.
Journal of Chemical Theory and Computation. Roč. 12, č. 2 (2016), s. 694-705. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA14-03564S; GA ČR(CZ) GA16-00270S
Institutional support: RVO:61388963
Keywords : amino acids * force fields * transition states
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.245, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259054 - 10.0456786 - ÚCHP 2016 CH eng C - Conference Paper (international conference)
Nezbeda, Ivo - Moučka, F. - Smith, W.R.
Ionic Force Fields for Electrolytes: Molecular Simulations, Chemical Potentials and Solubilities.
Book of Abstracts. Ozarow Mazowiecki: Nobell Compressing sp. z o.o, 2015 - (Kosinsky, K.; Urbanczyk, M.; Žerko, S.). ISBN N.
[CECAM Workshop Atomistic Simulations in Earth Sciences. Paris (FR), 17.06.2015-19.06.2015]
R&D Projects: GA ČR GA15-19542S
Institutional support: RVO:67985858
Keywords : simulation * ionic force fields * aqueous electrolytes
Subject RIV: CF - Physical ; Theoretical Chemistry
http://www.cecam.org/workshop-4-1185.html?presentation_id=14049
Permanent Link: http://hdl.handle.net/11104/0257261File Download Size Commentary Version Access SKMBT_22316021512450.pdf 1 375.4 KB Publisher’s postprint open-access