Search results
- 1.0508834 - ÚOCHB 2020 RIV US eng J - Journal Article
Culka, Martin - Rulíšek, Lubomír
Factors Stabilizing beta-Sheets in Protein Structures from a Quantum-Chemical Perspective.
Journal of Physical Chemistry B. Roč. 123, č. 30 (2019), s. 6453-6461. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GA17-24155S
Institutional support: RVO:61388963
Keywords : energy landscape * WW domains * dynamics
OECD category: Physical chemistry
Impact factor: 2.857, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jpcb.9b04866
Permanent Link: http://hdl.handle.net/11104/0299637 - 2.0502462 - ÚOCHB 2020 RIV US eng J - Journal Article
Culka, Martin - Galgonek, Jakub - Vymětal, Jiří - Vondrášek, Jiří - Rulíšek, Lubomír
Toward Ab Initio Protein Folding: Inherent Secondary Structure Propensity of Short Peptides from the Bioinformatics and Quantum-Chemical Perspective.
Journal of Physical Chemistry B. Roč. 123, č. 6 (2019), s. 1215-1227. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GA17-24155S
Institutional support: RVO:61388963
Keywords : molecular dynamics * hydrogen exchange * basis sets
OECD category: Physical chemistry
Impact factor: 2.857, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jpcb.8b09245
Permanent Link: http://hdl.handle.net/11104/0296497 - 3.0501629 - BTÚ 2019 RIV GB eng J - Journal Article
Bařinka, Cyril - Nováková, Zora - Hin, N. - Bím, Daniel - Ferraris, D. V. - Duvall, B. - Kabarriti, G. - Tsukamoto, R. - Buděšínský, Miloš - Motlová, Lucia - Rojas, C. - Slusher, B. S. - Rokob, T. A. - Rulíšek, Lubomír - Tsukamoto, T.
Structural and computational basis for potent inhibition of glutamate carboxypeptidase II by carbamate-based inhibitors.
Bioorganic & Medicinal Chemistry. Roč. 27, č. 2 (2019), s. 255-264. ISSN 0968-0896. E-ISSN 1464-3391
R&D Projects: GA MŠMT(CZ) LM2015043; GA MŠMT(CZ) EF16_013/0001776; GA MŠMT(CZ) ED1.1.00/02.0109; GA ČR(CZ) GA17-24155S
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:86652036 ; RVO:61388963
Keywords : Glutamate carboxypeptidase II * Prostate-specific membrane antigen * Crystal structure
OECD category: Biochemistry and molecular biology; Physical chemistry (UOCHB-X)
Impact factor: 3.073, year: 2019
Permanent Link: http://hdl.handle.net/11104/0293626 - 4.0492028 - ÚOCHB 2019 RIV US eng J - Journal Article
Nguyen, H. T. H. - Andrikopoulos, Prokopis C. - Rulíšek, Lubomír - Shaffer, C. J. - Tureček, F.
Photodissociative Cross-Linking of Non-covalent Peptide-Peptide Ion Complexes in the Gas Phase.
Journal of the American Society for Mass Spectrometry. Roč. 29, č. 8 (2018), s. 1706-1720. ISSN 1044-0305. E-ISSN 1879-1123
R&D Projects: GA ČR(CZ) GA17-24155S
Institutional support: RVO:61388963
Keywords : peptide-peptide complexes * diazirine tags * photodissociation * cross-linking * Born-Oppenheimer molecular dynamics
OECD category: Physical chemistry
Impact factor: 3.202, year: 2018
Permanent Link: http://hdl.handle.net/11104/0285612 - 5.0489837 - ÚOCHB 2019 RIV US eng J - Journal Article
Řezáč, Jan - Bím, Daniel - Gutten, Ondrej - Rulíšek, Lubomír
Toward Accurate Conformational Energies of Smaller Peptides and Medium-Sized Macrocycles: MPCONF196 Benchmark Energy Data Set.
Journal of Chemical Theory and Computation. Roč. 14, č. 3 (2018), s. 1254-1266. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA17-24155S; GA ČR(CZ) GJ16-11321Y
Institutional support: RVO:61388963
Keywords : density functional theory * main group thermochemistry * generalized gradient approximation
OECD category: Physical chemistry
Impact factor: 5.313, year: 2018
Permanent Link: http://hdl.handle.net/11104/0284170 - 6.0489622 - ÚOCHB 2019 RIV US eng J - Journal Article
Andris, E. - Andrikopoulos, Prokopis C. - Schulz, J. - Turek, J. - Růžička, A. - Roithová, J. - Rulíšek, Lubomír
Aurophilic Interactions in [(L)AuCl]···[(L')AuCl] Dimers: Calibration by Experiment and Theory.
Journal of the American Chemical Society. Roč. 140, č. 6 (2018), s. 2316-2325. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GA17-24155S
Institutional support: RVO:61388963
Keywords : N-heterocyclic carbenes * approximate coulomb potentials * auxiliary basis sets
OECD category: Physical chemistry
Impact factor: 14.695, year: 2018
Permanent Link: http://hdl.handle.net/11104/0284006 - 7.0489512 - ÚOCHB 2019 RIV US eng J - Journal Article
Gutten, Ondrej - Bím, Daniel - Řezáč, Jan - Rulíšek, Lubomír
Macrocycle Conformational Sampling by DFT-D3/COSMO-RS Methodology.
Journal of Chemical Information and Modeling. Roč. 58, č. 1 (2018), s. 48-60. ISSN 1549-9596. E-ISSN 1549-960X
R&D Projects: GA ČR(CZ) GA17-24155S
Institutional support: RVO:61388963
Keywords : reduction potentials * correlation energy * aqueous solution
OECD category: Physical chemistry
Impact factor: 3.966, year: 2018
Permanent Link: http://hdl.handle.net/11104/0283913 - 8.0477515 - ÚOCHB 2018 RIV US eng J - Journal Article
Nguyen, H. T. H. - Andrikopoulos, Prokopis C. - Bím, Daniel - Rulíšek, Lubomír - Dang, A. - Tureček, F.
Radical Reactions Affecting Polar Groups in Threonine Peptide Ions.
Journal of Physical Chemistry B. Roč. 121, č. 27 (2017), s. 6557-6569. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GA17-24155S
Institutional support: RVO:61388963
Keywords : electron transfer dissociation * infrared multiphoton dissociation * pyruvate formate-lyase
OECD category: Physical chemistry
Impact factor: 3.146, year: 2017
Permanent Link: http://hdl.handle.net/11104/0273851