Search results
- 1.0571825 - ÚFCH JH 2024 RIV US eng J - Journal Article
Iorio, A. - Timr, Štěpán - Chiodo, L. - Derreumaux, P. - Sterpone, F.
Evolution of large Aβ16–22 aggregates at atomic details and potential of mean force associated to peptide unbinding and fragmentation events.
Proteins-Structure, Function and Bioinformatics. Roč. 91, č. 8 (2023), s. 1152-1162. ISSN 0887-3585. E-ISSN 1097-0134
Institutional support: RVO:61388955
Keywords : amyloid * free energy * molecular dynamics * proto-fibrils
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0342729File Download Size Commentary Version Access 0571825.pdf 0 3.4 MB Publisher’s postprint require - 2.0567234 - ÚOCHB 2024 RIV DE eng J - Journal Article
Barman, D. - Lo, Rabindranath - Maiti, D. K. - Manna, D. - Ghosh, T.
Mechanistic Exploration of Umpolung Guided Stetter-Aldol Reaction and Its Dependence on the Choice of Imine.
ChemistrySelect. Roč. 8, č. 1 (2023), č. článku e202204558. ISSN 2365-6549. E-ISSN 2365-6549
Institutional support: RVO:61388963
Keywords : umpolung * Breslow intermediate * free energy profile * density functional theory * isoquinoline
OECD category: Physical chemistry
Impact factor: 2.1, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/slct.202204558
Permanent Link: https://hdl.handle.net/11104/0338512 - 3.0564990 - ÚFCH JH 2023 RIV GB eng J - Journal Article
Patel, C. N. - Jani, S. P. - Prasanth Kumar, S. - Modi, Krunal M. - Kumar, Y.
Computational investigation of natural compounds as potential main protease (Msuppro/sup) inhibitors for SARS-CoV-2 virus.
Computers in Biology Medicine. Roč. 151, DEC 2022 (2022), č. článku 106318. ISSN 0010-4825. E-ISSN 1879-0534
Institutional support: RVO:61388955
Keywords : Binding free energy * DFT calculation * Dynamics simulation * Main proteases (M ) pro * Omicron
OECD category: Physical chemistry
Impact factor: 7.7, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0336561File Download Size Commentary Version Access 0564990.pdf 0 3.2 MB open access Publisher’s postprint open-access - 4.0561720 - ÚT 2023 RIV CH eng J - Journal Article
Varillas, Javier - Rondoni, L.
Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System-Bath Coupling.
Entropy. Roč. 24, č. 9 (2022), č. článku 1309. E-ISSN 1099-4300
R&D Projects: GA MŠMT(CZ) EF15_003/0000493
Institutional support: RVO:61388998
Keywords : ensembles * stochastic thermodynamics * work * free energy * mesoscopic systems * absolute irreversibility * non-equilibrium
OECD category: Particles and field physics
Impact factor: 2.7, year: 2022
Method of publishing: Open access
https://mdpi-res.com/d_attachment/entropy/entropy-24-01309/article_deploy/entropy-24-01309-v4.pdf?version=1663750176
Permanent Link: https://hdl.handle.net/11104/0334775 - 5.0557831 - ÚOCHB 2023 RIV US eng J - Journal Article
Biriukov, Denys - Wang, H.-W. - Rampal, N. - Tempra, Carmelo - Kula, Patrik - Neuefeind, J. C. - Stack, A. G. - Předota, M.
The “good,“ the “bad,“ and the “hidden“ in neutron scattering and molecular dynamics of ionic aqueous solutions.
Journal of Chemical Physics. Roč. 156, č. 19 (2022), č. článku 194505. ISSN 0021-9606. E-ISSN 1089-7690
Institutional support: RVO:61388963
Keywords : solvation structure * free energy * simulations
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Limited access
https://doi.org/10.1063/5.0093643
Permanent Link: http://hdl.handle.net/11104/0331710 - 6.0557417 - BFÚ 2023 RIV US eng J - Journal Article
Mlýnský, Vojtech - Janecek, M. - Kührová, Petra - Frohlking, T. - Otyepka, M. - Bussi, G. - Banáš, Pavel - Šponer, Jiří
Toward Convergence in Folding Simulations of RNA Tetraloops : Comparison of Enhanced Sampling Techniques and Effects of Force Field Modifications br.
Journal of Chemical Theory and Computation. Roč. 18, č. 4 (2022), s. 2642-2656. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA MŠMT EF15_003/0000477; GA ČR(CZ) GA20-16554S
Institutional support: RVO:68081707
Keywords : free-energy landscape * molecular-dynamics * replica-exchange * tertiary interactions * parameters * hairpins
OECD category: Organic chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jctc.1c01222
Permanent Link: https://hdl.handle.net/11104/0339585 - 7.0555692 - ÚFP 2022 RIV GB eng J - Journal Article
Kozlík, J. - Preisler, D. - Stráský, J. - Veselý, J. - Veverková, A. - Chráska, Tomáš - Janeček, M.
Phase transformations in a heterogeneous Ti-xNb-7Zr-0.8O alloy prepared by a field-assisted sintering technique.
Materials and Design. Roč. 198, January (2021), č. článku 109308. ISSN 0264-1275. E-ISSN 1873-4197
R&D Projects: GA ČR(CZ) GA19-11275S
Institutional support: RVO:61389021
Keywords : Field assisted sintering technique (FAST) * Gibbs free energy * Heterogeneity * Phase transitions * Titanium alloys
OECD category: Materials engineering
Impact factor: 9.417, year: 2021
Method of publishing: Open access
https://www.sciencedirect.com/science/article/pii/S0264127520308443?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0330156 - 8.0554012 - MÚ 2022 RIV DE eng C - Conference Paper (international conference)
Kalousek, Martin - Mitra, S. - Schlömerkemper, A.
Existence of weak solutions to a diffuse interface model involving magnetic fluids.
Proceedings in Applied Mathematics and Mechanics. Volume 21, Issue 1. Weinheim: Wiley, 2021 - (Kaliske, M.), č. článku e202100205. E-ISSN 1617-7061.
[92nd Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM). Kassel (DE), 15.03.2021-19.03.2021]
R&D Projects: GA ČR(CZ) GA19-04243S
Institutional support: RVO:67985840
Keywords : magnetic fluid * free energy density
OECD category: Pure mathematics
https://doi.org/10.1002/pamm.202100205
Permanent Link: http://hdl.handle.net/11104/0328658File Download Size Commentary Version Access Kalousek2.pdf 2 199.5 KB Publisher’s postprint open-access - 9.0552265 - FZÚ 2022 RIV US eng J - Journal Article
Rychetský, Ivan - Schranz, W. - Tröster, A.
Symmetry and polarity of antiphase boundaries in PbZrO3.
Physical Review B. Roč. 104, č. 22 (2021), č. článku 224107. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA MŠMT(CZ) EF16_019/0000760
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : antiphase boundaries * polarity * Landau-Ginzburg free energy * layer groups
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.908, year: 2021
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.104.224107
Permanent Link: http://hdl.handle.net/11104/0327403 - 10.0540713 - BFÚ 2021 RIV GB eng J - Journal Article
Šponer, Jiří - Islam, B. - Stadlbauer, Petr - Haider, S.
Molecular dynamics simulations of G-quadruplexes: The basic principles and their application to folding and ligand binding.
Annual Reports in Medicinal Chemistry. Roč. 54, č. 2020 (2020), s. 197-241. ISSN 0065-7743
R&D Projects: GA MŠMT EF15_003/0000477
Institutional support: RVO:68081707
Keywords : telomeric g-quadruplex * free-energy calculations * amber force-field * quantum-chemical computations * replica-exchange
OECD category: Biochemistry and molecular biology
Impact factor: 1.059, year: 2020
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0065774320300154?via%3Dihub
Permanent Link: http://hdl.handle.net/11104/0318331