Search results for: Pavel Hobza

Items from 1 to 20 out of 142 results

article

The Stability of Hydrogen‐Bonded Ion‐Pair Complex Unexpectedly Increases with Increasing Solvent Polarity

Debashree Manna, Rabindranath Lo, Jaroslav Vacek, Vijay Madhav Miriyala, more

Angewandte Chemie International Edition > 63 > 20 > n/a - n/a

The generally observed decrease of the electrostatic energy in the complex with increasing solvent polarity has led to the assumption that the stability of the complexes with ion‐pair hydrogen bonds decreases with increasing solvent polarity. Besides, the smaller solvent‐accessible surface area (SASA) of the complex in comparison with the isolated subsystems results in a smaller solvation energy of...

article

The Stability of Hydrogen‐Bonded Ion‐Pair Complex Unexpectedly Increases with Increasing Solvent Polarity

Debashree Manna, Rabindranath Lo, Jaroslav Vacek, Vijay Madhav Miriyala, more

Angewandte Chemie > 136 > 20 > n/a - n/a

article

Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual‐gated Single Molecule Junction

Dipankar Sutradhar, Amrit Sarmah, Pavel Hobza, Asit K. Chandra

Chemistry – A European Journal > 29 > 52 > n/a - n/a

The interaction between pyridines and the π‐hole of BeH₂ leads to the formation of strong beryllium‐bonded complexes. Theoretical investigations demonstrate that the Be−N bonding interaction can effectively regulate the electronic current through a molecular junction. The electronic conductance exhibits distinct switching behavior depending on the substituent groups at the para position of pyridine,...

article

The Impact of the Solvent Dielectric Constant on A←NH₃ Dative Bond Depends on the Nature of the Lewis Electron‐Pair Systems

Debashree Manna, Rabindranath Lo, Dana Nachtigallová, Zdeněk Trávníček, more

Chemistry – A European Journal > 29 > 35 > n/a - n/a

The present work aims to determine to what extent the value of the dielectric constant of the solvent can influence the dative bond in Lewis electron pair bonding systems. For this purpose, two different systems, namely H₃B←NH₃ and {Zn←(NH₃)}²⁺, were studied in selected solvents with significantly different dielectric constants. Based on the results from state‐of‐the‐art computational methods using...

article

The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments

Rabindranath Lo, Anna Mašínová, Maximilián Lamanec, Dana Nachtigallová, more

Journal of Computational Chemistry > 44 > 3 > 329 - 333

Here, the effect of solvent on the stability of non‐covalent complexes, was studied. These complexes were from previously published S22, S66, and X40 datasets, which include hydrogen‐, halogen‐ and dispersion‐bonded complexes. It was shown that the charge transfer in the complex determines whether the complex is stabilized or destabilized in solvent.

article

The Existence of a N→C Dative Bond in the C₆₀–Piperidine Complex

Maximilián Lamanec, Rabindranath Lo, Dana Nachtigallová, Aristides Bakandritsos, more

Angewandte Chemie > 133 > 4 > 1970 - 1978

The complexes formed between carbon allotropes (C₂₀, C₆₀ fullerenes, graphene, and single‐wall carbon nanotubes) and piperidine have been investigated by means of computational quantum chemical and experimental IR and NMR techniques. Alongside hydrogen bonds, the C⋅⋅⋅N tetrel bond, and lone‐pair⋅⋅⋅π interactions, the unexpected N→C dative/covalent bond has been detected solely in complexes of fullerenes...

article

The Existence of a N→C Dative Bond in the C₆₀–Piperidine Complex

Maximilián Lamanec, Rabindranath Lo, Dana Nachtigallová, Aristides Bakandritsos, more

Angewandte Chemie International Edition > 60 > 4 > 1942 - 1950

article

Chelating Polymers for Hereditary Hemochromatosis Treatment

Ondřej Groborz, Lenka Poláková, Kristýna Kolouchová, Pavel Švec, more

Macromolecular Bioscience > 20 > 12 > n/a - n/a

Hemochromatosis (iron overload) encompasses a group of diseases that are characterized by a toxic hyperaccumulation of iron in parenchymal organs. Currently, only few treatments for this disease have been approved; however, all these treatments possess severe side effects. In this study, a paradigm for hemochromatosis maintenance/preventive therapy is investigated: polymers with negligible systemic...

article

Optimization of norbornyl‐based carbocyclic nucleoside analogs as cyclin‐dependent kinase 2 inhibitors

Cemal Köprülüoğlu, Milan Dejmek, Michal Šála, Haresh Ajani, more

Journal of Molecular Recognition > 33 > 8 > n/a - n/a

We report on the discovery of norbornyl moiety as a novel structural motif for cyclin‐dependent kinase 2 (CDK2) inhibitors which was identified by screening a carbocyclic nucleoside analogue library. Three micromolar hits were expanded by the use of medicinal chemistry methods into a series of 16 novel compounds. They had prevailingly micromolar activities against CDK2 and the best compound of the...

article

Corrigendum: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment

Dana Nachtigallová, Andrej Antalík, Rabindranath Lo, Robert Sedlák, more

Chemistry – A European Journal > 26 > 7 > 1691 - 1691

article

In My Element: Hydrogen

Pavel Hobza

Chemistry – A European Journal > 25 > 6 > 1367 - 1368

The In My Element series celebrates the personal accounts from Chemistry – A European Journal Editorial Board members for the 2019 International Year of the Periodic Table. In this contribution, Pavel Hobza gives his story on hydrogen.

article

Interface Interactions of the Bowman–Birk Inhibitor BTCI in a Ternary Complex with Trypsin and Chymotrypsin Evaluated by Semiempirical Quantum Mechanical Calculations

Diego Elias Honda, João Batista Lopes Martins, Manuel Mateus Ventura, Saltuk Mustafa Eyrilmez, more

European Journal of Organic Chemistry > 2018 > 37 > 5203 - 5211

Black‐eyed pea trypsin and chymotrypsin inhibitor (BTCI) is a small protein from Bowman–Birk protease inhibitor family, which simultaneously inhibits trypsin and chymotrypsin. Through the inhibition of trypsin‐ and chymotrypsin‐like sites on the 20S subunit of human proteasome, BTCI acts as a potent anticarcinogenic agent inducing apoptosis in breast cancer cells. Because of the lack of crystallographic...

article

An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment

Dana Nachtigallová, Andrej Antalík, Rabindranath Lo, Robert Sedlák, more

Chemistry – A European Journal > 24 > 51 > 13413 - 13417

Iron(II) phthalocyanine (FePc) is an important member of the phthalocyanines family with potential applications in the fields of electrocatalysis, magnetic switching, electrochemical sensing, and phototheranostics. Despite the importance of electronic properties of FePc in these applications, a reliable determination of its ground‐state is still challenging. Here we present combined state of the art...

article

Cover Feature: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment (Chem. Eur. J. 51/2018)

Dana Nachtigallová, Andrej Antalík, Rabindranath Lo, Robert Sedlák, more

Chemistry – A European Journal > 24 > 51 > 13381 - 13381

Determination of the electronic ground state of the isolated iron(II) phthalocyanine (FePc) is still a challenging task. Previous experimental studies performed in the gas phase at high temperature or in the crystalline state assigned the triplet ground state. Multireference CASPT2 and DMRG calculations demonstrate a greater stability of the quintet with respect to the triplet state. This finding...

article

Imidazo[1,2‐c]pyrimidin‐5(6H)‐one as a novel core of cyclin‐dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring

Haresh Ajani, Josef Jansa, Cemal Köprülüoğlu, Pavel Hobza, more

Journal of Molecular Recognition > 31 > 9 > n/a - n/a

We report on the synthesis, activity testing, docking, and quantum mechanical scoring of novel imidazo[1,2‐c]pyrimidin‐5(6H)‐one scaffold for cyclin‐dependent kinase 2 (CDK2) inhibition. A series of 26 compounds substituted with aromatic moieties at position 8 has been tested in in vitro enzyme assays and shown to inhibit CDK2. 2D structure‐activity relationships have ascertained that small substituents...

article

S⋯N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study

Wiktor Zierkiewicz, Jindřich Fanfrlík, Mariusz Michalczyk, Danuta Michalska, more

Chemical Physics > 2018 > 500 > C > 37-44

Carbon disulfide complexes with diazine (pyridazine, pyrimidine or pyrazine) have been studied by density functional BLYP-D3 and ab initio CCSD(T) methods. All possible conformers of these complexes have been found. In the chalcogen bonded complexes, the CCSD(T)/cc-pvtz calculated interaction energies (ΔE) range between −0.89 and −2.19 kcal mol⁻¹. These complexes are more stable than those stabilized...

article

Pnictogen bonding in pyrazine•PnX₅ (Pn = P, As, Sb and X = F, Cl, Br) complexes

Jindřich Fanfrlík, Wiktor Zierkiewicz, Petr Švec, Zdeňka Růžičková, more

Journal of Molecular Modeling > 2017 > 23 > 11 > 1-9

This paper presents a study of pnictogen bonding in a series of pyrazine•PnX₅ (Pn = P, As, Sb and X = F, Cl, Br) complexes. The whole series was studied computationally. Moreover, the pyrazine complexes with PCl₅ and SbCl₅ were prepared and characterized experimentally. It was found that the Pn-N distances are only slightly elongated when compared to the sum of covalent radii. The conformation of...

article

Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines

Michaela Hylsová, Benoit Carbain, Jindřich Fanfrlík, Lenka Musilová, more

European Journal of Medicinal Chemistry > 2017 > 126 > C > 1118-1128

We present comprehensive testing of solvent representation in quantum mechanics (QM)-based scoring of protein-ligand affinities. To this aim, we prepared 21 new inhibitors of cyclin-dependent kinase 2 (CDK2) with the pyrazolo[1,5-a]pyrimidine core, whose activities spanned three orders of magnitude. The crystal structure of a potent inhibitor bound to the active CDK2/cyclin A complex revealed that...

article

A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions

Jiří Hostaš, David Sigwalt, Marina Šekutor, Haresh Ajani, more

Chemistry – A European Journal > 22 > 48 > 17226 - 17238

A training set of eleven X‐ray structures determined for biomimetic complexes between cucurbit[n]uril (CB[7 or 8]) hosts and adamantane‐/diamantane ammonium/aminium guests were studied with DFT‐D3 quantum mechanical computational methods to afford ΔG_calcd binding energies. A novel feature of this work is that the fidelity of the BLYP‐D3/def2‐TZVPP choice of DFT functional was proven by comparison...

article

Inside Back Cover: A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016)

Jiří Hostaš, David Sigwalt, Marina Šekutor, Haresh Ajani, more

Chemistry – A European Journal > 22 > 48 > 17487 - 17487

The importance of electrostatic and dispersion attractive interactions play a central role in promoting very high binding energies between cucurbit[n]uril (CB[n]) and diamondoid amine guest complexes, as shown by DFT‐BLYP‐D3/def2TZVPP calculations. This is illustrated by the “loop‐type” adamantane‐1‐NH₂ethanoNH₃ guest complexed with CB[7]. The spherical hydrocarbon skeleton provides auspicious space...

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COUNTERPOISE-CORRECTED GRADIENT OPTIMIZATION H-BONDED SYSTEMSRID=ID= E6ACKNOWLEDGEMENTS./E6 THE PROJECT WAS SUPPORTED BY THE GRANT AGENCY OF THE CZECH REPUBLIC (GRANT NO. 203/98/1166).RID=ID= E5CORRESPONDENCE TO/E5: P. HOBZA (1)
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INFONA - science communication portal

Search results for: Pavel Hobza

The Stability of Hydrogen‐Bonded Ion‐Pair Complex Unexpectedly Increases with Increasing Solvent Polarity

The Stability of Hydrogen‐Bonded Ion‐Pair Complex Unexpectedly Increases with Increasing Solvent Polarity

Strong Be−N Interaction Induced Complementary Chemical Tuning to Design a Dual‐gated Single Molecule Junction

The Impact of the Solvent Dielectric Constant on A←NH₃ Dative Bond Depends on the Nature of the Lewis Electron‐Pair Systems

The unusual stability of H‐bonded complexes in solvent caused by greater solvation energy of complex compared to those of isolated fragments

The Existence of a N→C Dative Bond in the C₆₀–Piperidine Complex

The Existence of a N→C Dative Bond in the C₆₀–Piperidine Complex

Chelating Polymers for Hereditary Hemochromatosis Treatment

Optimization of norbornyl‐based carbocyclic nucleoside analogs as cyclin‐dependent kinase 2 inhibitors

Corrigendum: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment

In My Element: Hydrogen

Interface Interactions of the Bowman–Birk Inhibitor BTCI in a Ternary Complex with Trypsin and Chymotrypsin Evaluated by Semiempirical Quantum Mechanical Calculations

An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment

Cover Feature: An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground‐State: A Nexus between Theory and Experiment (Chem. Eur. J. 51/2018)

Imidazo[1,2‐c]pyrimidin‐5(6H)‐one as a novel core of cyclin‐dependent kinase 2 inhibitors: Synthesis, activity measurement, docking, and quantum mechanical scoring

S⋯N chalcogen bonded complexes of carbon disulfide with diazines. Theoretical study

Pnictogen bonding in pyrazine•PnX₅ (Pn = P, As, Sb and X = F, Cl, Br) complexes

Explicit treatment of active-site waters enhances quantum mechanical/implicit solvent scoring: Inhibition of CDK2 by new pyrazolo[1,5-a]pyrimidines

A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions

Inside Back Cover: A Nexus between Theory and Experiment: Non‐Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]uril⋅Guest Binding Interactions (Chem. Eur. J. 48/2016)

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