Search results
- 1.0580115 - ÚMCH 2025 RIV CH eng J - Journal Article
Czernek, Jiří - Brus, Jiří
Reliable dimerization energies for modeling of supramolecular junctions.
International Journal of Molecular Sciences. Roč. 25, č. 1 (2024), č. článku 602. E-ISSN 1422-0067
R&D Projects: GA ČR(CZ) GA23-05293S
Institutional support: RVO:61389013
Keywords : noncovalent interactions * supramolecular junctions * interaction energy
OECD category: Physical chemistry
Impact factor: 5.6, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1422-0067/25/1/602
Permanent Link: https://hdl.handle.net/11104/0350061 - 2.0574076 - ÚOCHB 2024 RIV US eng J - Journal Article
Řezáč, Jan - de la Lande, A.
On the Role of Charge Transfer in Many-Body Non-Covalent Interactions.
ChemPhysChem. Roč. 24, č. 18 (2023), č. článku e202300329. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) 8J20FR003
Institutional support: RVO:61388963
Keywords : charge transfer * density functional theory * interaction energy decomposition * many-body interactions * non-covalent interactions
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/cphc.202300329
Permanent Link: https://hdl.handle.net/11104/0344440 - 3.0544076 - ÚMCH 2022 RIV CH eng J - Journal Article
Czernek, Jiří - Brus, Jiří
On the many-body expansion of an interaction energy of some supramolecular halogen-containing capsules.
Molecules. Roč. 26, č. 15 (2021), č. článku 4431. E-ISSN 1420-3049
R&D Projects: GA MŠMT(CZ) LTAUSA18011
Grant - others:AV ČR(CZ) StrategieAV21/10
Program: StrategieAV
Research Infrastructure: e-INFRA CZ - 90140; ELIXIR-CZ - 90047
Institutional support: RVO:61389013
Keywords : non-covalent interactions * supramolecular capsules * interaction energy
OECD category: Physical chemistry
Impact factor: 4.927, year: 2021
Method of publishing: Open access
https://doi.org/10.3390/molecules26154431
Permanent Link: http://hdl.handle.net/11104/0321906 - 4.0495770 - ÚOCHB 2019 RIV DE eng J - Journal Article
Honda, D. E. - Martins, J. B. L. - Ventura, M. M. - Eyrilmez, Saltuk M. - Lepšík, Martin - Hobza, Pavel - Pecina, Adam - de Freitas, S. M.
Interface Interactions of the Bowman-Birk Inhibitor BTCI in a Ternary Complex with Trypsin and Chymotrypsin Evaluated by Semiempirical Quantum Mechanical Calculations.
European Journal of Organic Chemistry. Roč. 2018, č. 37 (2018), s. 5203-5211. ISSN 1434-193X. E-ISSN 1099-0690
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : protein-protein interactions * protease inhibitors * protein structures * interaction energy * amino acids * interfaces
OECD category: Physical chemistry
Impact factor: 3.029, year: 2018
Permanent Link: http://hdl.handle.net/11104/0288692 - 5.0481817 - ÚOCHB 2018 RIV CZ eng J - Journal Article
Fanfrlík, Jindřich - Zierkiewicz, W. - Švec, P. - Růžičková, Z. - Řezáč, Jan - Michalczyk, M. - Růžička, A. - Michalska, D. - Hobza, Pavel
Pnictogen bonding in pyrazine center dot PnX(5) (Pn = P, As, Sb and X = F, Cl, Br) complexes.
Journal of Molecular Modeling. Roč. 23, č. 11 (2017), č. článku 328. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : pnictogen bond * interaction energy decomposition * sigma-hole magnitude * deformation energy * X-ray crystallography * charge transfer
OECD category: Physical chemistry
Impact factor: 1.507, year: 2017
Permanent Link: http://hdl.handle.net/11104/0277468 - 6.0459933 - ÚOCHB 2017 CZ eng A - Abstract
Jakubec, Dávid - Vondrášek, Jiří
Investigation of interaction preferences in protein-nucleic acid complexes by the evaluation of interaction energy matrix of amino acid-base pairs.
Prague Protein Spring Meeting 2016: Proteins and their Design. Praha: Ústav organické chemie a biochemie AV ČR, 2016. s. 68. ISBN 978-80-86241-55-5.
[Prague Protein Spring Meeting 2016: Proteins and their Design /4./. 05.05.2016-08.05.2016, Praha]
Institutional support: RVO:61388963
Keywords : protein-nucleic acid complexes * interaction energy
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0260092 - 7.0454168 - ÚOCHB 2016 RIV DK eng J - Journal Article
Dostál, Jiří - Pecina, Adam - Hrušková-Heidingsfeldová, Olga - Marečková, L. - Pichová, Iva - Řezáčová, Pavlína - Lepšík, Martin - Brynda, Jiří
Atomic resolution crystal structure of Sapp2p, a secreted aspartic protease from Candida parapsilosis.
Acta Crystallographica Section D-Biological Crystallography. Roč. 71, č. 12 (2015), s. 2494-2504. ISSN 1399-0047. E-ISSN 2059-7983
R&D Projects: GA ČR(CZ) GA14-23022S
Institutional support: RVO:61388963 ; RVO:68378050
Keywords : aspartic protease * Candida parapsilosis * Sapp2p * crystal structure * ultrahigh resolution * interaction energy * quantum mechanics
Subject RIV: CE - Biochemistry; EB - Genetics ; Molecular Biology (UMG-J)
Impact factor: 2.512, year: 2015
Permanent Link: http://hdl.handle.net/11104/0254881File Download Size Commentary Version Access Acta_Crystallographica_Biological_Crystallography_J_Dostal_2015.pdf 4 2 MB Author’s postprint require - 8.0452202 - BTÚ 2016 RIV CZ eng L4 - Software
Černý, Jiří - Biedermannová, Lada - Schneider, Bohdan
Atlas of Protein Hydration.
Internal code: webatlas_hydratace ; 2014
Technical parameters: website, html, css, javascript, JSmol applet
Economic parameters: typový projekt
R&D Projects: GA ČR(CZ) GPP205/12/P729; GA MŠMT(CZ) ED1.1.00/02.0109
Institutional support: RVO:86652036
Keywords : protein hydration * structural biology * X-ray crystallography * Interaction energy * quantum chemistry
Subject RIV: BO - Biophysics
http://www.dnatco.org/atlas
Permanent Link: http://hdl.handle.net/11104/0253227 - 9.0427728 - ÚOCHB 2015 RIV US eng J - Journal Article
Rana, D. N. - Chhabria, M. T. - Shah, N. K. - Brahmkshatriya, Pathik
Discovery of new antitubercular agents by combining pyrazoline and benzoxazole pharmacophores: design, synthesis and insights into the binding interactions.
Medicinal Chemistry Research. Roč. 23, č. 5 (2014), s. 2218-2228. ISSN 1054-2523. E-ISSN 1554-8120
Institutional support: RVO:61388963
Keywords : antitubercular * benzoxazole * interaction energy * molecular docking * pharmacophore * pyrazoline
Subject RIV: CC - Organic Chemistry
Impact factor: 1.402, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233309 - 10.0427628 - ÚOCHB 2015 RIV US eng J - Journal Article
Rana, D. N. - Chhabria, M. T. - Shah, N. K. - Brahmkshatriya, Pathik
Pharmacophore combination as a useful strategy to discover new antitubercular agents.
Medicinal Chemistry Research. Roč. 23, č. 1 (2014), s. 370-381. ISSN 1054-2523. E-ISSN 1554-8120
Institutional support: RVO:61388963
Keywords : antitubercular * benzoxazole * interaction energy * molecular docking * pharmacophore * pyrazoline
Subject RIV: CC - Organic Chemistry
Impact factor: 1.402, year: 2014
Permanent Link: http://hdl.handle.net/11104/0233163