Search results
- 1.0571064 - ÚFCH JH 2024 RIV US eng J - Journal Article
Timr, Štěpán - Melchionna, S. - Derreumaux, P. - Sterpone, F.
Optimized OPEP Force Field for Simulation of Crowded Protein Solutions.
Journal of Physical Chemistry B. Roč. 127, č. 16 (2023), s. 3616-3623. ISSN 1520-6106. E-ISSN 1520-5207
EU Projects: European Commission(XE) 840395
Institutional support: RVO:61388955
Keywords : Optimized Potential for Efficient Protein * diffusion * molecular mechanics
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342374File Download Size Commentary Version Access 0571064.pdf 1 4.2 MB open access Publisher’s postprint open-access - 2.0558864 - ÚOCHB 2023 RIV US eng J - Journal Article
Antila, H. S. - Kav, B. - Miettinen, M. S. - Martinez-Seara, Hector - Jungwirth, Pavel - Ollila, O. H. S.
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks.
Journal of Physical Chemistry B. Roč. 126, č. 23 (2022), s. 4169-4183. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR(CZ) GX19-26854X
Institutional support: RVO:61388963
Keywords : lipids * membranes * molecular mechanics * molecules * quality management
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.jpcb.2c01954
Permanent Link: https://hdl.handle.net/11104/0332448 - 3.0544609 - BTÚ 2022 RIV GB eng J - Journal Article
Andrikopoulos, Prokopis C. - Chaudhari, Aditya S. - Liu, Yingliang - Konold, P. E. - Kennis, J. T. M. - Schneider, Bohdan - Fuertes, Gustavo
QM calculations predict the energetics and infrared spectra of transient glutamine isomers in LOV photoreceptors.
Physical Chemistry Chemical Physics. Roč. 23, č. 25 (2021), s. 13934-13950. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LQ1606; GA MŠMT(CZ) LM2015047; GA MŠMT EF15_003/0000447
Institutional support: RVO:86652036
Keywords : quantum-mechanics/molecular-mechanics * correlated molecular calculations * stimulated raman-spectroscopy * induced structural-changes
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 3.945, year: 2021
Method of publishing: Open access
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8246142/
Permanent Link: http://hdl.handle.net/11104/0322535 - 4.0540496 - FZÚ 2021 RIV CZ eng C - Conference Paper (international conference)
Ukraintsev, Egor - Houska, Václav - Vacek, Jaroslav - Starý, Ivo - Stará, Irena G. - Rezek, B.
Mathematical method for submolecular resolution of helicene-based macrocycles by atomic force microscopy in air.
Nanocon 2019 : Proceedings of the International Conference on Nanomaterials - Research & Application /11./. Ostrava: Tanger Ltd., 2020 - (Shrbená-Váňová, J.), s. 561-567. ISBN 978-80-87294-95-6.
[Nanocon 2019 International Conference on Nanomaterials - Research & Application /11./. Brno (CZ), 16.10.2019-18.10.2019]
R&D Projects: GA MŠMT LM2018110; GA MŠMT LM2015087
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : atomic force microscope * mathematical modeling * submolecular resolution * macrocycles * molecular mechanics simulations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Organic chemistry (UOCHB-X)
Permanent Link: http://hdl.handle.net/11104/0318120 - 5.0535455 - ÚOCHB 2021 RIV DE eng J - Journal Article
Fanfrlík, Jindřich - Pecina, Adam - Řezáč, Jan - Lepšík, Martin - Sárosi, M. B. - Hnyk, Drahomír - Hobza, Pavel
Benchmark Data Sets of Boron Cluster Dihydrogen Bonding for the Validation of Approximate Computational Methods.
ChemPhysChem. Roč. 21, č. 23 (2020), s. 2599-2604. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GA19-17156S; GA ČR(CZ) GA19-13905S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : carbaborane * CCSD(T) * DFT-D3 * molecular mechanics * noncovalent interactions
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 3.102, year: 2020
Method of publishing: Limited access
https://doi.org/10.1002/cphc.202000729
Permanent Link: http://hdl.handle.net/11104/0313518 - 6.0491852 - MBÚ 2019 RIV US eng J - Journal Article
Sinha, Dhiraj - Bialevich, Vitali - Shamayeva, Katsiaryna - Guzanová, Alena - Šišáková, A. - Cséfalvay, Eva - Řeha, David - Krejčí, L. - Carey, Jannette - Weisserová, M. - Ettrich, Rüdiger
A residue of motif III positions the helicase domains of motor subunit HsdR in restriction-modification enzyme EcoR124I.
Journal of Molecular Modeling. Roč. 24, č. 7 (2018), č. článku 176. ISSN 1610-2940. E-ISSN 0948-5023
R&D Projects: GA ČR GAP207/12/2323; GA MŠMT(CZ) LM2015055
Institutional support: RVO:61388971
Keywords : DNA restriction enzymes * Molecular mechanics * Molecular modeling
OECD category: Biochemistry and molecular biology
Impact factor: 1.335, year: 2018
Permanent Link: http://hdl.handle.net/11104/0285462File Download Size Commentary Version Access Sinha_et_al-2018-Journal_of_Molecular_Modeling.pdf 10 3.1 MB Publisher’s postprint require - 7.0482185 - ÚSMH 2019 RIV NL eng J - Journal Article
Straka, Pavel - Buryan, P. - Bičáková, Olga
The formation of quasi-alicyclic rings in alkyl-aromatic compounds.
Journal of Molecular Structure. Roč. 1154, Feb 15 (2018), s. 455-462. ISSN 0022-2860. E-ISSN 1872-8014
Institutional support: RVO:67985891
Keywords : alkyl chain * retention times * molecular mechanics * Van der Waals interactions
OECD category: Organic chemistry
Impact factor: 2.120, year: 2018
Permanent Link: http://hdl.handle.net/11104/0277570 - 8.0434445 - ÚSMH 2015 RIV US eng J - Journal Article
Straka, Pavel - Novotná, M. - Buryan, P. - Bičáková, Olga
The Cyclization of Alkyl Side Chains of Naphthalenes: GC/Potential Energies/FTIR Approach.
American Journal of Analytical Chemistry. Roč. 5, č. 14 (2014), s. 957-968. ISSN 2156-8251
Institutional support: RVO:67985891
Keywords : alkyl naphtalenes * retention times * molecular mechanics * Van der Waals forces
Subject RIV: CC - Organic Chemistry
http://www.scirp.org/journal/AJAC/
Permanent Link: http://hdl.handle.net/11104/0238505 - 9.0399419 - BFÚ 2014 RIV US eng J - Journal Article
Šponer, Jiří - Šponer, Judit E. - Mládek, Arnošt - Banáš, Pavel - Jurečka, P. - Otyepka, Michal
How to understand quantum chemical computations on DNA and RNA systems? A practical guide for non-specialists.
Methods. Roč. 64, č. 1 (2013), s. 3-11. ISSN 1046-2023. E-ISSN 1095-9130
R&D Projects: GA MŠMT(CZ) ED1.1.00/02.0068; GA ČR(CZ) GAP208/12/1878; GA ČR(CZ) GBP208/12/G016
Grant - others:GA MŠk(CZ) ED2.1.00/03.0058; GA ČR(CZ) GBP305/12/G034; GA ČR(CZ) GPP301/11/P558
Program: ED; GB; GP
Institutional research plan: CEZ:AV0Z50040702
Institutional support: RVO:68081707
Keywords : DNA structure * Quantum chemistry * Molecular mechanics
Subject RIV: BO - Biophysics
Impact factor: 3.221, year: 2013
Permanent Link: http://hdl.handle.net/11104/0226766 - 10.0379319 - ÚOCHB 2013 RIV US eng J - Journal Article
Kolář, Michal - Hobza, Pavel
On Extension of the Current Biomolecular Empirical Force Field for the Description of Halogen Bonds.
Journal of Chemical Theory and Computation. Roč. 8, č. 4 (2012), s. 1325-1333. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Grant - others:European Science Fund(XE) CZ.1.05/2.1.00/03.0058
Institutional research plan: CEZ:AV0Z40550506
Keywords : halogen bond * molecular mechanics * sigma-hole
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.389, year: 2012
Permanent Link: http://hdl.handle.net/11104/0210562