Publications within Organic Chemistry

Graphene oxide microstructure control of electrosprayed thin films

Karlsson, Anton; Grennberg, Helena; Johansson, Stefan

Part of RSC Advances, p. 781-789, 2023.

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N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies

Pham, Em Canh; Thi, Tuong Vi Le; Hong, Huong Ha Ly; Thi, Bich Ngoc Vo et al.

Part of RSC Advances, p. 399-420, 2023.

DOI for N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies Download full text (pdf) of N,2,6-Trisubstituted 1H-benzimidazole derivatives as a new scaffold of antimicrobial and anticancer agents: design, synthesis, in vitro evaluation, and in silico studies

A Guide to Low-Valent Titanocene Complexes as Tunable Single-Electron Transfer Catalysts for Applications in Organic Chemistry

Hilche, Tobias; Younas, Sara L.; Gansauer, Andreas; Streuff, Jan

Part of ChemCatChem, 2022.

DOI for A Guide to Low-Valent Titanocene Complexes as Tunable Single-Electron Transfer Catalysts for Applications in Organic Chemistry Download full text (pdf) of A Guide to Low-Valent Titanocene Complexes as Tunable Single-Electron Transfer Catalysts for Applications in Organic Chemistry

A new β-hydroxydihydrochalcone from Tephrosia uniflora, and the revision of three β-hydroxydihydrochalcones to flavanones

Chepkirui, Carolyne; Bourgard, Catarina; Gilissen, Pieter J.; Ndakala, Albert et al.

Part of Fitoterapia, 2022.

DOI for A new β-hydroxydihydrochalcone from Tephrosia uniflora, and the revision of three β-hydroxydihydrochalcones to flavanones Download full text (pdf) of A new β-hydroxydihydrochalcone from Tephrosia uniflora, and the revision of three β-hydroxydihydrochalcones to flavanones

Catalytic Asymmetric β‐Oxygen Elimination

Matt, Christof; Orthaber, Andreas; Streuff, Jan

Part of Angewandte Chemie International Edition, 2022.

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Wilcox, Scott

Characterising Weak Interactions in Solution.: An NMR Spectroscopic Approach.

2022.

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Development of halogen-bonded organic frameworks

Drugge, Johan

2022.

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Palica, Katarzyna

Development of phosphorus-containing metallo-β-lactamase inhibitors: Synthesis and binding studies by solution NMR and molecular docking

2022.

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Umereweneza, Daniel

Discovery of Secondary Metabolites from Rwandese Medicinal Plants: Isolation, Characterization and Biological Activity

2022.

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Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution?

Wilcox, Scott; Sethio, Daniel; Ward, Jas S.; Frontera, Antonio et al.

Part of Chemical Communications, p. 4977-4980, 2022.

DOI for Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution?

Dual Functional High Donor Electrolytes for Lithium-Sulfur Batteries under Lithium Nitrate Free and Lean Electrolyte Conditions

Elabd, Ahmed; Kim, Jiheon; Sethio, Daniel; Kang, Sangho et al.

Part of ACS Energy Letters, p. 2459-2468, 2022.

DOI for Dual Functional High Donor Electrolytes for Lithium-Sulfur Batteries under Lithium Nitrate Free and Lean Electrolyte Conditions

Enhancing preclinical drug discovery with artificial intelligence

Vijayan, R. S. K.; Kihlberg, Jan; Cross, Jason B.; Poongavanam, Vasanthanathan

Part of Drug Discovery Today, p. 967-984, 2022.

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Halogen Bond Activation in Gold Catalysis

Jónsson, Helgi Freyr; Sethio, Daniel; Wolf, Julian; Huber, Stefan M. et al.

Part of ACS Catalysis, p. 7210-7220, 2022.

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Halogen-bonded halogen(I) ion complexes

Ward, Jas S.; Truong, Khai-Nghi; Erdélyi, Máté; Rissanen, Kari

Part of Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2022.

DOI for Halogen-bonded halogen(I) ion complexes

Ergun Dönmez, Merve

Hydroarylation of Fullerene C₆₀ Using Arylboronic Acids via Rhodium Catalysis: Improving the Outcomes and Simplifying the Conditions

2022.

Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction

Begnini, Fabio; Geschwindner, Stefan; Johansson, Patrik; Wissler, Lisa et al.

Part of Journal of Medicinal Chemistry, p. 3473-3517, 2022.

DOI for Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction Download full text (pdf) of Importance of Binding Site Hydration and Flexibility Revealed When Optimizing a Macrocyclic Inhibitor of the Keap1-Nrf2 Protein-Protein Interaction

Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor

Ge, Changrong; Weisse, Sylvia; Xu, Bingze; Dobritzsch, Doreen et al.

Part of Annals of the Rheumatic Diseases, p. 480-489, 2022.

DOI for Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor Download full text (pdf) of Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor

Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br

Poongavanam, Vasanthanathan; Atilaw, Yoseph; Siegel, Stephan; Giese, Anja et al.

Part of Journal of Medicinal Chemistry, p. 13029-13040, 2022.

DOI for Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br Download full text (pdf) of Linker-Dependent Folding Rationalizes PROTAC Cell Permeability br

Posada Urrutia, Mauricio

Live long and phosphor: synthesis of new 2,1,3-benzothiadiazole based scaffolds and novel organo-Au(I) luminophores

2022.

Metallo-β-Lactamase Inhibitor Phosphonamidate Monoesters

Palica, Katarzyna; Vorácová, Manuela; Skagseth, Susann; Andersson Rasmussen, Anna et al.

Part of ACS Omega, p. 4550-4562, 2022.

DOI for Metallo-β-Lactamase Inhibitor Phosphonamidate Monoesters Download full text (pdf) of Metallo-β-Lactamase Inhibitor Phosphonamidate Monoesters

Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis

Kalenga, Thobias M.; Mollel, Jackson T.; Said, Joanna; Orthaber, Andreas et al.

Part of Journal of Natural Products, p. 2135-2141, 2022.

DOI for Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis Download full text (pdf) of Modified ent-Abietane Diterpenoids from the Leaves of Suregada zanzibariensis

Ingner, Fredric

New Strategies for Transition Metal-mediated (Hetero)arene Functionalization

2022.

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NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor

Wieske, Lianne H. E.; Bogaerts, Jonathan; Leding, Albin A. M.; Wilcox, Scott et al.

Part of ACS Medicinal Chemistry Letters, p. 257-261, 2022.

DOI for NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor Download full text (pdf) of NMR Backbone Assignment of VIM-2 and Identification of the Active Enantiomer of a Potential Inhibitor

Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles

Doloczki, Susanne; Holmberg, Karl O.; Galván, Ignacio Fdez.; Swartling, Fredrik J. et al.

Part of RSC Advances, p. 14544-14550, 2022.

DOI for Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles Download full text (pdf) of Photophysical characterization and fluorescence cell imaging applications of 4-N-substituted benzothiadiazoles

Polyoxygenated cyclohexene derivatives and flavonoids from the leaves of Uvaria pandensis

Maeda, Gasper; Gilissen, Pieter J.; Bourgard, Catarina; van der Wal, Jelle et al.

Part of Fitoterapia, 2022.

DOI for Polyoxygenated cyclohexene derivatives and flavonoids from the leaves of Uvaria pandensis

PROTAC cell permeability and oral bioavailability: a journey into uncharted territory

Poongavanam, Vasanthanathan; Kihlberg, Jan

Part of Future Medicinal Chemistry, p. 123-126, 2022.

DOI for PROTAC cell permeability and oral bioavailability: a journey into uncharted territory

Pushing the Limits of Characterising a Weak Halogen Bond in Solution

Peintner, Stefan; Erdélyi, Máté

Part of Chemistry - A European Journal, 2022.

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Regularized CASPT2: an Intruder-State-Free Approach

Battaglia, Stefano; Fransén, Lina; Fernández Galván, Ignacio; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 4814-4825, 2022.

DOI for Regularized CASPT2: an Intruder-State-Free Approach Download full text (pdf) of Regularized CASPT2: an Intruder-State-Free Approach

Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes

Fernández Galván, Ignacio; Brakestad, Anders; Vacher, Morgane

Part of Physical Chemistry, Chemical Physics - PCCP, p. 1638-1653, 2022.

DOI for Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes Download full text (pdf) of Role of conical intersection seam topography in the chemiexcitation of 1,2-dioxetanes

Surface immobilization of molecular catalysts using conducting redox polymers

Gaiser, Philipp; Sjödin, Martin; Emanuelsson, Rikard; Zaar, Felicia

2022.

Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage

Quant, Maria; Hillers-Bendtsen, Andreas Erbs; Ghasemi, Shima; Erdélyi, Máté et al.

Part of Chemical Science, p. 834-841, 2022.

DOI for Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage Download full text (pdf) of Synthesis, characterization and computational evaluation of bicyclooctadienes towards molecular solar thermal energy storage

Synthesis of a Series of Novel 2-Amino-5-substituted 1,3,4-oxadiazole and 1,3,4-thiadiazole Derivatives as Potential Anticancer, Antifungal and Antibacterial Agents

Pham, Em Canh; Truong, Tuyen Ngoc; Dong, Nguyen Hanh; Vo, Duc Duy et al.

Part of Medicinal chemistry, p. 558-573, 2022.

DOI for Synthesis of a Series of Novel 2-Amino-5-substituted 1,3,4-oxadiazole and 1,3,4-thiadiazole Derivatives as Potential Anticancer, Antifungal and Antibacterial Agents

Synthesis of Diphenylacetylene Boronic Acid Derivatives for Hydroarylation of C₆₀

Eriksson, Måns

2022.

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Synthesis of Fluorescent Analogues of FluoBar1 for Studying Protein Expression Rates in Living Cells

Hellgren, Victor

2022.

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Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Luttens, Andreas; Gullberg, Hjalmar; Abdurakhmanov, Eldar; Vo, Duy Duc et al.

Part of Journal of the American Chemical Society, p. 2905-2920, 2022.

DOI for Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses Download full text (pdf) of Ultralarge Virtual Screening Identifies SARS-CoV-2 Main Protease Inhibitors with Broad-Spectrum Activity against Coronaviruses

Advanced NMR techniques for structural elucidation in medicinal chemistry

Wieske, Hermina

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Scott, Thais R.; Oakley, Meagan S.; Hermes, Matthew R.; Sand, Andrew M. et al.

Part of Journal of Chemical Physics, 2021.

DOI for Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Antibacterial and cytotoxic biflavonoids from the root bark of Ochna kirkii

Kalenga, Thobias M.; Ndoile, Monica M.; Atilaw, Yoseph; Munissi, Joan J. E. et al.

Part of Fitoterapia, 2021.

DOI for Antibacterial and cytotoxic biflavonoids from the root bark of Ochna kirkii Download full text (pdf) of Antibacterial and cytotoxic biflavonoids from the root bark of Ochna kirkii

Antibacterial and cytotoxic prenylated dihydrochalcones from Eriosema montanum

Umereweneza, Daniel; Atilaw, Yoseph; Rudenko, Anastasia; Gütlin, Yukino et al.

Part of Fitoterapia (Milano), 2021.

DOI for Antibacterial and cytotoxic prenylated dihydrochalcones from Eriosema montanum Download full text (pdf) of Antibacterial and cytotoxic prenylated dihydrochalcones from Eriosema montanum

Anticancer Activity of New 1,2,3-Triazole-Amino Acid Conjugates

Le, Thanh Thanh; Le, Phung Thi Kim; Dam, Hai Thi Thanh; Vo, Duc Duy et al.

Part of Molbank, 2021.

DOI for Anticancer Activity of New 1,2,3-Triazole-Amino Acid Conjugates Download full text (pdf) of Anticancer Activity of New 1,2,3-Triazole-Amino Acid Conjugates

Antiplasmodial and antileishmanial flavonoids from Mundulea sericea

Chepkirui, Carolyne; Ochieng, Purity J; Sarkar, Biswajyoti; Hussain, Aabid et al.

Part of Fitoterapia (Milano), 2021.

DOI for Antiplasmodial and antileishmanial flavonoids from Mundulea sericea Download full text (pdf) of Antiplasmodial and antileishmanial flavonoids from Mundulea sericea

Antiviral iridoid glycosides from Clerodendrum myricoides

Umereweneza, Daniel; Molel, Jackson T.; Said, Joanna; Atilaw, Yoseph et al.

Part of Fitoterapia, 2021.

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Are bis(pyridine)iodine(i) complexes applicable for asymmetric halogenation?

von der Heiden, Daniel; Németh, Flóra Boróka; Andreasson, Måns; Sethio, Daniel et al.

Part of Organic and biomolecular chemistry, p. 8307-8323, 2021.

DOI for Are bis(pyridine)iodine(i) complexes applicable for asymmetric halogenation? Download full text (pdf) of Are bis(pyridine)iodine(i) complexes applicable for asymmetric halogenation?

Assessing the Intrinsic Strengths of Ion-Solvent and Solvent-Solvent Interactions for Hydrated Mg2+ Clusters

Delgado, Alexis Antoinette Ann; Sethio, Daniel; Kraka, Elfi

Part of INORGANICS, 2021.

DOI for Assessing the Intrinsic Strengths of Ion-Solvent and Solvent-Solvent Interactions for Hydrated Mg2+ Clusters Download full text (pdf) of Assessing the Intrinsic Strengths of Ion-Solvent and Solvent-Solvent Interactions for Hydrated Mg2+ Clusters

Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii

Kalenga, Thobias M.; Ndoile, Monica M.; Atilaw, Yoseph; Gilissen, Pieter J. et al.

Part of Journal of Natural Products, p. 364-372, 2021.

DOI for Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii Download full text (pdf) of Biflavanones, Chalconoids, and Flavonoid Analogues from the Stem Bark of Ochna holstii

Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies

Begnini, Fabio; Poongavanam, Vasanthanathan; Atilaw, Yoseph; Erdélyi, Máté et al.

Part of ACS Medicinal Chemistry Letters, p. 983-990, 2021.

DOI for Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies Download full text (pdf) of Cell Permeability of Isomeric Macrocycles: Predictions and NMR Studies

Delayed treatment with the immunotherapeutic LNFPIII ameliorates multiple neurological deficits in a pesticide-nerve agent prophylactic mouse model of Gulf War Illness

Carpenter, Jessica M.; Brown, Kyle A.; Diaz, Alexa N.; Dockman, Rachel L. et al.

Part of Neurotoxicology and Teratology, 2021.

DOI for Delayed treatment with the immunotherapeutic LNFPIII ameliorates multiple neurological deficits in a pesticide-nerve agent prophylactic mouse model of Gulf War Illness

Doloczki, Susanne

Development of fluorescent probes based on the benzothiadiazole scaffold

2021.

Begnini, Fabio

Discovery of Novel Macrocyclic Ligands for Difficult Targets: Applications to Natural Product Derived Keap1 Inhibitors

2021.

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Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution

Bogaerts, Jonathan; Atilaw, Yoseph; Peintner, Stefan; Aerts, Roy et al.

Part of RSC Advances, p. 4200-4208, 2021.

DOI for Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution Download full text (pdf) of Employing complementary spectroscopies to study the conformations of an epimeric pair of side-chain stapled peptides in aqueous solution

Fragment-based design of selective GPCR ligands guided by free energy simulations

Matricon, Pierre; Vo, Duc Duy; Gao, Zhan-Guo; Kihlberg, Jan et al.

Part of Chemical Communications, p. 12305-12308, 2021.

DOI for Fragment-based design of selective GPCR ligands guided by free energy simulations Download full text (pdf) of Fragment-based design of selective GPCR ligands guided by free energy simulations

Halogen Bonding: An Odd Chemistry?

Turunen, Lotta; Hansen, Jørn H; Erdélyi, Máté

Part of The chemical record, p. 1252-1257, 2021.

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Halogen Bonding: From Fundamentals to Applications

Erdélyi, Máté; Esterhuysen, Catharine; Zhu, Weiliang

Part of ChemPlusChem, p. 1229-1230, 2021.

DOI for Halogen Bonding: From Fundamentals to Applications

Halogen Bonds of Iodonium Ions: A World Dissimilar to Silver Coordination

Turunen, Lotta; Boróka Németh, Flóra; Decato, Daniel A.; Pápai, Imre et al.

Part of Bulletin of the Chemical Society of Japan, p. 191-196, 2021.

DOI for Halogen Bonds of Iodonium Ions: A World Dissimilar to Silver Coordination

Implementation of iMiDEV™, a new fully automated microfluidic platform for radiopharmaceutical production

Ovdiichuk, Olga; Mallapura, Hemantha; Pineda, Florian; Hourtané, Virginie et al.

Part of Lab on a Chip, p. 2272-2282, 2021.

DOI for Implementation of iMiDEV™, a new fully automated microfluidic platform for radiopharmaceutical production Download full text (pdf) of Implementation of iMiDEV™, a new fully automated microfluidic platform for radiopharmaceutical production

In silico studies of ASEM analogues targeting alpha 7-nAChR and experimental verification

Zhou, Yang; Kuang, Guanglin; Li, Junhao; Halldin, Christer et al.

Part of RSC Advances, p. 3942-3951, 2021.

DOI for In silico studies of ASEM analogues targeting alpha 7-nAChR and experimental verification

Indolylbenzothiadiazoles as highly tunable fluorophores for imaging lipid droplet accumulation in astrocytes and glioblastoma cells

Colas, Kilian; Holmberg Olausson, Karl; Chiang, Linus; Doloczki, Susanne et al.

Part of RSC Advances, p. 23960-23967, 2021.

DOI for Indolylbenzothiadiazoles as highly tunable fluorophores for imaging lipid droplet accumulation in astrocytes and glioblastoma cells Download full text (pdf) of Indolylbenzothiadiazoles as highly tunable fluorophores for imaging lipid droplet accumulation in astrocytes and glioblastoma cells

Kinetic Analysis Uncovers Hidden Autocatalysis and Inhibition Pathways in Titanium(III)-Catalyzed Ketone-Nitrile Couplings

Younas, Sara L.; Streuff, Jan

Part of ACS Catalysis, p. 11451-11458, 2021.

DOI for Kinetic Analysis Uncovers Hidden Autocatalysis and Inhibition Pathways in Titanium(III)-Catalyzed Ketone-Nitrile Couplings Download full text (pdf) of Kinetic Analysis Uncovers Hidden Autocatalysis and Inhibition Pathways in Titanium(III)-Catalyzed Ketone-Nitrile Couplings

Mechanochemical Solvent-Free Catalytic C-H Methylation

Ni, Shengjun; Hribersek, Matic; Baddigam, Swarna K.; Ingner, Fredric J. L. et al.

Part of Angewandte Chemie International Edition, p. 6660-6666, 2021.

DOI for Mechanochemical Solvent-Free Catalytic C-H Methylation Download full text (pdf) of Mechanochemical Solvent-Free Catalytic C-H Methylation

Mining Natural Products for Macrocycles to Drug Difficult Targets

Begnini, Fabio; Poongavanam, Vasanthanathan; Over, Bjorn; Castaldo, Marie et al.

Part of Journal of Medicinal Chemistry, p. 1054-1072, 2021.

DOI for Mining Natural Products for Macrocycles to Drug Difficult Targets Download full text (pdf) of Mining Natural Products for Macrocycles to Drug Difficult Targets

Modulating photoswitch performance with halogen, coordinative and hydrogen bonding: a comparison of relative bond strengths

Lindblad, Sofia; Sethio, Daniel; Berryman, Orion B.; Erdélyi, Máté

Part of Chemical Communications, p. 6261-6263, 2021.

DOI for Modulating photoswitch performance with halogen, coordinative and hydrogen bonding: a comparison of relative bond strengths Download full text (pdf) of Modulating photoswitch performance with halogen, coordinative and hydrogen bonding: a comparison of relative bond strengths

News ways of understanding the complex biology of diabetes using PET

Eriksson, Olof; Långström, Bengt; Antoni, Gunnar

Part of Nuclear Medicine and Biology, p. 65-71, 2021.

DOI for News ways of understanding the complex biology of diabetes using PET

NMReDATA: Tools and applications

Kuhn, Stefan; Wieske, Lianne H. E.; Trevorrow, Paul; Schober, Daniel et al.

Part of Magnetic Resonance in Chemistry, p. 792-803, 2021.

DOI for NMReDATA: Tools and applications Download full text (pdf) of NMReDATA: Tools and applications

Non-uniform sampling for NOESY?: A case study on spiramycin

Wieske, Hermina; Erdélyi, Máté

Part of Magnetic Resonance in Chemistry, p. 723-737, 2021.

DOI for Non-uniform sampling for NOESY?: A case study on spiramycin Download full text (pdf) of Non-uniform sampling for NOESY?: A case study on spiramycin

On the role of symmetry in XDW-CASPT2

Battaglia, Stefano; Lindh, Roland

Part of Journal of Chemical Physics, 2021.

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Oxygenated Cyclohexene Derivatives from the Stem and Root Barks of Uvaria pandensis

Maeda, Gasper; Gilissen, Pieter J.; Rudenko, Anastasia; van der Wal, Jelle et al.

Part of Journal of Natural Products, p. 3080-3089, 2021.

DOI for Oxygenated Cyclohexene Derivatives from the Stem and Root Barks of Uvaria pandensis Download full text (pdf) of Oxygenated Cyclohexene Derivatives from the Stem and Root Barks of Uvaria pandensis

Photophysical Characteristics of Polarity-Sensitive and Lipid Droplet-Specific Phenylbenzothiadiazoles

Colas, Kilian; Doloczki, Susanne; Kesidou, Aikaterina; Sainero-Alcolado, Lourdes et al.

Part of ChemPhotoChem, p. 632-643, 2021.

DOI for Photophysical Characteristics of Polarity-Sensitive and Lipid Droplet-Specific Phenylbenzothiadiazoles Download full text (pdf) of Photophysical Characteristics of Polarity-Sensitive and Lipid Droplet-Specific Phenylbenzothiadiazoles

P,N-Chelated Gold(III) Complexes: Structure and Reactivity

Reiersolmoen, Ann Christin; Battaglia, Stefano; Orthaber, Andreas; Lindh, Roland et al.

Part of Inorganic Chemistry, p. 2847-2855, 2021.

DOI for P,N-Chelated Gold(III) Complexes: Structure and Reactivity Download full text (pdf) of P,N-Chelated Gold(III) Complexes: Structure and Reactivity

P,N-Chelated Gold(III) Complexes: Structure and Reactivity

Reiersølmoen, Ann Christin; Battaglia, Stefano; Orthaber, Andreas; Lindh, Roland et al.

Part of Journal of the American Chemical Society, 2021.

Prevalent Bioimaging Scaffolds: Synthesis, Photophysical Properties and Applications

Colas, Kilian; Doloczki, Susanne; Posada Urrutia, Mauricio; Dyrager, Christine

Part of European Journal of Organic Chemistry, p. 2133-2144, 2021.

DOI for Prevalent Bioimaging Scaffolds: Synthesis, Photophysical Properties and Applications Download full text (pdf) of Prevalent Bioimaging Scaffolds: Synthesis, Photophysical Properties and Applications

Probing Halogen Bonds by Scalar Couplings

Jimmink, Bono; Sethio, Daniel; Turunen, Lotta; von der Heiden, Daniel et al.

Part of Journal of the American Chemical Society, p. 10695-10699, 2021.

DOI for Probing Halogen Bonds by Scalar Couplings Download full text (pdf) of Probing Halogen Bonds by Scalar Couplings

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Fernández Galván, Ignacio; Raggi, Gerardo; Lindh, Roland

Part of Journal of Chemical Theory and Computation, p. 571-582, 2021.

DOI for Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging Download full text (pdf) of Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Solution Conformations Shed Light on PROTAC Cell Permeability

Atilaw, Yoseph; Poongavanam, Vasanthanathan; Svensson Nilsson, Caroline; Nguyen, Duy et al.

Part of ACS Medicinal Chemistry Letters, p. 107-114, 2021.

DOI for Solution Conformations Shed Light on PROTAC Cell Permeability Download full text (pdf) of Solution Conformations Shed Light on PROTAC Cell Permeability

Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2

Ge, Yunhui; Zhang, Si; Erdélyi, Máté; Voelz, Vincent A

Part of Journal of Chemical Information and Modeling, p. 2353-2367, 2021.

DOI for Solution-State Preorganization of Cyclic β-Hairpin Ligands Determines Binding Mechanism and Affinities for MDM2

Spectroscopy of halogen bonding in solution

Wilcox, Scott; Herrebout, W; Erdélyi, Máté

Part of Halogen Bonding in Solution, p. 153-194, 2021.

Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Caron, Giulia; Kihlberg, Jan; Goetz, Gilles; Ratkova, Ekaterina et al.

Part of ACS Medicinal Chemistry Letters, p. 13-23, 2021.

DOI for Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space

Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family

Guo, Xiaohu; Söderholm, Annika; Kanchugal Puttaswamy, Sandesh; Isaksen, Geir V et al.

Part of eLIFE, 2021.

DOI for Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family Download full text (pdf) of Structure and mechanism of a phage-encoded SAM lyase revises catalytic function of enzyme family

Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology

Kampen, Stefanie; Vo, Duc Duy; Zhang, Xiaoqun; Panel, Nicolas et al.

Part of Angewandte Chemie International Edition, p. 18022-18030, 2021.

DOI for Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology Download full text (pdf) of Structure-Guided Design of G-Protein-Coupled Receptor Polypharmacology

Substituted hydrocarbon: a CCSD(T) and local vibrational mode investigation

Ann Delgado, Alexis Antoinette; Sethio, Daniel; Matthews, Devin; Oliveira, Vytor et al.

Part of Molecular Physics, 2021.

DOI for Substituted hydrocarbon: a CCSD(T) and local vibrational mode investigation

Sulfur Oxidation Increases the Rate of HIRE-Type [1.4]Thiazepinone Ring Expansion and Influences the Conformation of a Medium-Sized Heterocyclic Scaffold

Reutskaya, Elena; Sapegin, Alexander; Peintner, Stefan; Erdélyi, Máté et al.

Part of Journal of Organic Chemistry, p. 5778-5791, 2021.

DOI for Sulfur Oxidation Increases the Rate of HIRE-Type [1.4]Thiazepinone Ring Expansion and Influences the Conformation of a Medium-Sized Heterocyclic Scaffold

The development of ¹¹C-carbonylation chemistry: A systematic view

Eriksson, Jonas; Antoni, Gunnar; Långström, Bengt; Itsenko, Oleksiy

Part of Nuclear Medicine and Biology, p. 115-137, 2021.

DOI for The development of ¹¹C-carbonylation chemistry: A systematic view Download full text (pdf) of The development of ¹¹C-carbonylation chemistry: A systematic view

The Influence of Secondary Interactions on the [N−I−N]⁺ Halogen Bond

Lindblad, Sofia; Boróka Németh, Flóra; Földes, Tamás; von der Heiden, Daniel et al.

Part of Chemistry - A European Journal, p. 13748-13756, 2021.

DOI for The Influence of Secondary Interactions on the [N−I−N]⁺ Halogen Bond Download full text (pdf) of The Influence of Secondary Interactions on the [N−I−N]⁺ Halogen Bond

The three-center halogen bond

Turunen, Lotta; Erdélyi, Máté

Part of Halogen Bonding in Solution, p. 121-151, 2021.

Theranostic Approach in Breast Cancer A Treasured Tailor for Future Oncology

Jokar, Narges; Velikyan, Irina; Ahmadzadehfar, Hojjat; Rekabpour, Seyed Javad et al.

Part of Clinical Nuclear Medicine, p. E410-E420, 2021.

DOI for Theranostic Approach in Breast Cancer A Treasured Tailor for Future Oncology

Toward a Generalized Hückel Rule: The Electronic Structure of Carbon Nanocones

Apriliyanto, Yusuf Bramastya; Battaglia, Stefano; Evangelisti, Stefano; Faginas-Lago, Noelia et al.

Part of Journal of Physical Chemistry A, p. 9819-9825, 2021.

DOI for Toward a Generalized Hückel Rule: The Electronic Structure of Carbon Nanocones Download full text (pdf) of Toward a Generalized Hückel Rule: The Electronic Structure of Carbon Nanocones

A Meroisoprenoid, Heptenolides, and C-Benzylated Flavonoids from Sphaerocoryne gracilis ssp. gracilis

Maeda, Gasper; Munissi, Joan J. E.; Lindblad, Sofia; Duffy, Sandra et al.

Part of Journal of Natural Products, p. 316-322, 2020.

DOI for A Meroisoprenoid, Heptenolides, and C-Benzylated Flavonoids from Sphaerocoryne gracilis ssp. gracilis Download full text (pdf) of A Meroisoprenoid, Heptenolides, and C-Benzylated Flavonoids from Sphaerocoryne gracilis ssp. gracilis

An Alternative Approach to the Hydrated Imidazoline Ring Expansion (HIRE) of Diarene-Fused [1.4]Oxazepines

Grintsevich, Sergey; Sapegin, Alexander; Reutskaya, Elena; Peintner, Stefan et al.

Part of European Journal of Organic Chemistry, p. 5664-5676, 2020.

DOI for An Alternative Approach to the Hydrated Imidazoline Ring Expansion (HIRE) of Diarene-Fused [1.4]Oxazepines

Antibacterial activity of 2-amino-3-cyanopyridine derivatives

Mamedov, Ibrahim G.; Naghiyev, Farid; Maharramov, Abel; Uwangue, Owens et al.

Part of Mendeleev communications (Print), p. 498-499, 2020.

DOI for Antibacterial activity of 2-amino-3-cyanopyridine derivatives

Antiplasmodial, Antimicrobial and Cytotoxic Activities of Extracts from Selected Medicinal Plants Growing in Tanzania

Begum, Sartaz; Munissi, Joan J.E.; Buriyo, Amelia S.; Makangara, John J. et al.

Part of Journal of Biologically Active Products from Nature, p. 165-176, 2020.

DOI for Antiplasmodial, Antimicrobial and Cytotoxic Activities of Extracts from Selected Medicinal Plants Growing in Tanzania

Assessing the Beneficial Effects of the Immunomodulatory Glycan LNFPIII on Gut Microbiota and Health in a Mouse Model of Gulf War Illness

Mote, Ryan S.; Carpenter, Jessica M.; Dockman, Rachel L.; Steinberger, Andrew J. et al.

Part of International Journal of Environmental Research and Public Health, 2020.

DOI for Assessing the Beneficial Effects of the Immunomodulatory Glycan LNFPIII on Gut Microbiota and Health in a Mouse Model of Gulf War Illness Download full text (pdf) of Assessing the Beneficial Effects of the Immunomodulatory Glycan LNFPIII on Gut Microbiota and Health in a Mouse Model of Gulf War Illness

Asymmetric [N–I–N]+ halonium complexes in solution?

von der Heiden, Daniel; Rissanen, Kari; Erdélyi, Máté

Part of Chemical Communications, p. 14431-14434, 2020.

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Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Jeong, WooSeok; Stoneburner, Samuel J.; King, Daniel; Li, Ruye et al.

Part of Journal of Chemical Theory and Computation, p. 2389-2399, 2020.

DOI for Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation

Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein

Petersen, Daniel; Reinholdt, Peter; Szomek, Maria; Hansen, Selina Kruuse et al.

Part of Biochimica et Biophysica Acta - Biomembranes, 2020.

DOI for Binding and intracellular transport of 25-hydroxycholesterol by Niemann-Pick C2 protein

Binding of 2-(Triazolylthio)acetamides to Metallo-beta-lactamase CcrA Determined with NMR

Andersson, Hanna; Jarvoll, Patrik; Yang, Shao-Kang; Yang, Ke-Wu et al.

Part of ACS Omega, p. 21570-21578, 2020.

DOI for Binding of 2-(Triazolylthio)acetamides to Metallo-beta-lactamase CcrA Determined with NMR Download full text (pdf) of Binding of 2-(Triazolylthio)acetamides to Metallo-beta-lactamase CcrA Determined with NMR

Cartilage-binding antibodies initiate joint inflammation and promote chronic erosive arthritis

Li, Yanpeng; Tong, Dongmei; Liang, Peibin; Lönnblom, Erik et al.

Part of Arthritis Research & Therapy, 2020.

DOI for Cartilage-binding antibodies initiate joint inflammation and promote chronic erosive arthritis Download full text (pdf) of Cartilage-binding antibodies initiate joint inflammation and promote chronic erosive arthritis

Catalytic Activity of trans-Bis(pyridine)gold Complexes

Reiersoelmoen, Ann Christin; Csókás, Dániel; Oeien-Oedegaard, Sigurd; Vanderkooy, Alan et al.

Part of Journal of the American Chemical Society, p. 6439-6446, 2020.

DOI for Catalytic Activity of trans-Bis(pyridine)gold Complexes

Peintner, Stefan

Characterising Halogen Bonding in a Cooperative Model System

2020.

Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives

Schalk, Oliver; Galiana, Joachim; Geng, Ting; Larsson, Tobias et al.

Part of Journal of Chemical Physics, 2020.

DOI for Competition between ring-puckering and ring-opening excited state reactions exemplified on 5H-furan-2-one and derivatives

Development of Metallo-β-lactamase Inhibitorsto Control Antibiotic Resistance

Palica, Katarzyna; Andersson, Hanna; Erdélyi, Máté

2020.

Docking Finds GPCR Ligands in Dark Chemical Matter

Ballante, Flavio; Rudling, Axel; Zeifman, Alexey; Luttens, Andreas et al.

Part of Journal of Medicinal Chemistry, p. 613-620, 2020.

DOI for Docking Finds GPCR Ligands in Dark Chemical Matter