Chemistry and Pharmaceutical Sciences

Research Output 1977 2019

2019

A mode-of-action ontology model for safety evaluation of chemicals: Outcome of a series of workshops on repeated dose toxicity

Desprez, B., Birk, B., Blaauboer, B., Boobis, A., Carmichael, P., Cronin, M. T. D., Curie, R., Daston, G., Hubesch, B., Jennings, P., Klaric, M., Kroese, D., Mahony, C., Ouédraogo, G., Piersma, A., Richarz, A. N., Schwarz, M., van Benthem, J., van de Water, B. & Vinken, M., 4 Apr 2019, In : Toxicology in Vitro. 59, p. 44-50 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Chemical Safety
Ontology
Toxicity
Education
Cosmetics

Analysis of Arabidopsis thaliana HKT1 and Eutrema salsugineum/botschantzevii HKT1;2 Promoters in Response to Salt Stress in Athkt1:1 Mutant

Nawaz, I., Iqbal, M., Hakvoort, H. W. J., de Boer, A. H. & Schat, H., 1 Jun 2019, In : Molecular Biotechnology. 61, 6, p. 442-450 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Arabidopsis
Salts
Agricultural Crops
Cathode ray tubes
Level control

A Photoswitchable Agonist for the Histamine H 3 Receptor, a Prototypic Family A G-Protein-Coupled Receptor

Hauwert, N. J., Mocking, T. A. M., Da Costa Pereira, D., Lion, K., Huppelschoten, Y., Vischer, H. F., De Esch, I. J. P., Wijtmans, M. & Leurs, R., 26 Mar 2019, In : Angewandte Chemie - International Edition. 58, 14, p. 4531-4535 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Agonists
G-Protein-Coupled Receptors
Histamine
Proteins
Chemical activation

Application of three approaches for quantitative AOP development to renal toxicity

Zgheib, E., Gao, W., Limonciel, A., Aladjov, H., Yang, H., Tebby, C., Gayraud, G., Jennings, P., Sachana, M., Beltman, J. B. & Bois, F. Y., 1 Aug 2019, In : Computational Toxicology. 11, p. 1-13 13 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Systems Biology
Toxicity
Kidney
Chronic Renal Insufficiency
Calibration

A protocol for one-step differentiation of human induced pluripotent stem cells into mature podocytes

Murphy, C., Feifel, E., Jennings, P., Gstraunthaler, G. & Wilmes, A., 1 Jan 2019, Cell-Based Assays Using iPSCs for Drug Development and Testing. Mandenius, C. F. & Ross, J. (eds.). Humana Press Inc., Vol. 1994. p. 93-99 7 p. (Methods in Molecular Biology; vol. 1994).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Induced Pluripotent Stem Cells
Podocytes
Glomerular Filtration Barrier
Cell Culture Techniques
Epithelial Cells

Automated partial atomic charge assignment for drug-like molecules: A fast knapsack approach

Engler, M. S., Caron, B., Veen, L., Geerke, D. P., Mark, A. E. & Klau, G. W., 5 Feb 2019, In : Algorithms for Molecular Biology. 14, 1, p. 1-10 10 p., 1.

Research output: Contribution to JournalArticleAcademicpeer-review

Knapsack
Drugs
Assignment
Charge
Molecules

A Variational Approach to London Dispersion Interactions without Density Distortion

Kooi, D. P. & Gori-Giorgi, P., 4 Apr 2019, In : Journal of Physical Chemistry Letters. 10, 7, p. 1537-1541 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Monomers
Atoms
monomers
interactions
Wave functions

Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl

Ramler, J., Poater, J., Hirsch, F., Ritschel, B., Fischer, I., Bickelhaupt, F. M. & Lichtenberg, C., 21 Apr 2019, In : Chemical Science. 10, 15, p. 4169-4176 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Bismuth
Carbon Monoxide
X ray analysis
Substrates
Ultraviolet spectroscopy

Cation affinities throughout the periodic table

Boughlala, Z., Fonseca Guerra, C. & Bickelhaupt, F. M., 2019, Computational Chemistry. van Eldik, R. & Puchta, R. (eds.). Academic Press Inc., p. 123-158 36 p. (Advances in Inorganic Chemistry; vol. 73).

Research output: Chapter in Book / Report / Conference proceedingChapterAcademicpeer-review

Cations
Lewis Bases
Alkali Metals
Molecular orbitals
Hydrides

CE-MS for metabolomics: Developments and applications in the period 2016–2018

Ramautar, R., Somsen, G. W. & de Jong, G. J., 1 Jan 2019, In : Electrophoresis. 40, 1, p. 165-179 15 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Metabolomics
Metabolites
Electrophoresis
Coatings

CE-SDS method development, validation and best practice - an overview

Sänger-van de Griend, C. E., 29 May 2019, In : Electrophoresis.

Research output: Contribution to JournalReview articleAcademicpeer-review

Licensure
Practice Guidelines
Industry
Proteins
Therapeutics
Sulfaphenazole
Floxacillin
Cytochrome P-450 CYP3A
Cytochromes
Hydroxylation

Characterization of Non-covalent Interactions in Self-assembling Systems

Petelski, A. N., 2019, 200 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions

Svatunek, D., Houszka, N., Hamlin, T. A., Bickelhaupt, F. M. & Mikula, H., 14 Jan 2019, In : Chemistry - A European Journal. 25, 3, p. 754-758 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Alkynes
Azides
Cycloaddition
Computational methods
Reaction kinetics

Chiral Discrimination of DL-Amino Acids by Trapped Ion Mobility Spectrometry after Derivatization with (+)-1-(9-Fluorenyl)ethyl Chloroformate

Pérez-Míguez, R., Bruyneel, B., Castro-Puyana, M., Marina, M. L., Somsen, G. W. & Domínguez-Vega, E., 5 Mar 2019, In : Analytical Chemistry. 91, 5, p. 3277-3285 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Trapped ions
Spectrometry
Amino Acids
Enantiomers
1-(9-fluorenyl)ethyl chloroformate

Closed-open innovation strategy for autonomous vehicle development

Blankesteijn, M., De Jong, F. & Bossink, B., 7 Mar 2019, In : International Journal of Automotive Technology and Management. 19, 1/2, p. 74-103 30 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Innovation
Railroad cars
Innovation strategy
Open innovation
Automotive industry

Community assessment to advance computational prediction of cancer drug combinations in a pharmacogenomic screen

AstraZeneca-Sanger Drug Combination DREAM Consortium, 1 Dec 2019, In : Nature Communications. 10, 1, 2674.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Pharmacogenetics
Drug Combinations
drugs
cancer
predictions
Hydrophobic and Hydrophilic Interactions
Liquid chromatography
Liquid Chromatography
Glycoproteins
Liquids

Contingent use of rational, intuitive and political decision-making in R&D

Kolbe, L. M., Bossink, B. & de Man, A. P., 2019, (Accepted/In press) In : Management Decision.

Research output: Contribution to JournalArticleAcademicpeer-review

Decision making
Innovation
Decision-making process
Innovation process
Interaction

Corrigendum: Investigation of Nrf2, AhR and ATF4 Activation in Toxicogenomic Databases

Zgheib, E., Limonciel, A., Jiang, X., Wilmes, A., Wink, S., van de Water, B., Kopp-Schneider, A., Bois, F. Y. & Jennings, P., 2019, In : Frontiers in Genetics. 10, p. 517

Research output: Contribution to JournalArticleAcademic

Toxicogenetics
Databases
corrigendum

Deriving Force-Field Parameters from First Principles Using a Polarizable and Higher Order Dispersion Model

Visscher, K. M. & Geerke, D. P., 14 Feb 2019, In : Journal of Chemical Theory and Computation. 15, 3, p. 1875–1883 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

field theory (physics)
inclusions
Molecular mechanics
Alkanes
Dipole moment

Design, synthesis, and: In vitro and in vivo characterization of 1-{4-[4-(substituted)piperazin-1-yl]butyl}guanidines and their piperidine analogues as histamine H 3 receptor antagonists

Staszewski, M., Stasiak, A., Karcz, T., McNaught Flores, D., Fogel, W. A., Kieć-Kononowicz, K., Leurs, R. & Walczyński, K., Feb 2019, In : MedChemComm. 10, 2, p. 234-251 18 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Guanidines
Histamine
Guanidine
Rats
Histamine Receptors

Design and evaluation of a multiplexed angular-scanning surface plasmon resonance system employing line-laser optics and CCD detection in combination with multi-ligand sensor chips

Lakayan, D., Tuppurainen, J., Eemeli Suutari, T., van Iperen, D. J., Somsen, G. W. & Kool, J., 1 Mar 2019, In : Sensors and Actuators, B: Chemical. 282, p. 243-250 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Laser optics
Surface plasmon resonance
surface plasmon resonance
Charge coupled devices
charge coupled devices

Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine

Petelski, A. N. & Fonseca Guerra, C., Feb 2019, In : ChemistryOpen. 8, 2, p. 135-142 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Hydrogen bonds
Supramolecular chemistry
Molecular orbitals
Discrete Fourier transforms
Density functional theory

Designing Self-Assembled Rosettes: Why Ammeline is a Superior Building Block to Melamine

Petelski, A. N. & Fonseca Guerra, C., 1 Feb 2019, In : ChemistryOpen. 8, 2, p. 134-134 1 p.

Research output: Contribution to JournalComment / Letter to the editorAcademic

Pallets
Hydrogen
Gases
Water
ammeline

Development of a neurotoxicity assay that is tuned to detect mitochondrial toxicants

Delp, J., Funke, M., Rudolf, F., Cediel, A., Bennekou, S. H., van der Stel, W., Carta, G., Jennings, P., Toma, C., Gardner, I., van de Water, B., Forsby, A. & Leist, M., 1 Jan 2019, In : Archives of Toxicology.

Research output: Contribution to JournalArticleAcademicpeer-review

Galactose
Assays
Electron Transport
Toxicity
Electron Transport Complex I

Diels-Alder reactivities of cycloalkenediones with tetrazine

Levandowski, B. J., Hamlin, T. A., Eckvahl, H. J., Bickelhaupt, F. M. & Houk, K. N., Feb 2019, In : Journal of Molecular Modeling. 25, 2, p. 1-5 5 p., 33.

Research output: Contribution to JournalArticleAcademicpeer-review

Coulomb interactions
Cycloparaffins
reactivity
electrostatics
interactions

Differential Salt Sensitivity in Potato Cultivars: The Role of Na+ Tissue Distribution and Vacuolar Na+ Sequestration

Jaarsma, R., 2019, 113 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File
Open Access
Creativity
Self Efficacy
Workplace
Employee creativity
Efficacy

Drug Discovery on Natural Products: From Ion Channels to nAChRs, from Nature to Libraries, from Analytics to Assays

Otvos, R. A., Still, K. B. M., Somsen, G. W., Smit, A. B. & Kool, J., 1 Mar 2019, In : SLAS Discovery. 24, 3, p. 362-385 24 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Nicotinic Receptors
Drug Discovery
Biological Products
Ion Channels
Libraries

Drug-receptor binding kinetics in drug discovery: Sticking around at the histamine H1 receptor

Bosma, R., 2019, 177 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File

Efficient Diastereoselective Three-Component Synthesis of Pipecolic Amides

van der Heijden, G., van Schaik, T. B., Mouarrawis, V., de Wit, M. J. M., Velde, C. M. L. V., Ruijter, E. & Orru, R. V. A., 1 Jan 2019, In : European Journal of Organic Chemistry.

Research output: Contribution to JournalArticleAcademicpeer-review

Cyanides
Amides
amides
Picolines
Piperidines
Electron correlations
space density
Density functional theory
density functional theory
Carbon Monoxide

Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions

Hamlin, T. A., Svatunek, D., Yu, S., Ridder, L., Infante, I., Visscher, L. & Bickelhaupt, F. M., 23 Jan 2019, In : European Journal of Organic Chemistry. 2019, 2, p. 378-386 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Cycloaddition
cycloaddition
reactivity
trends
Chemical activation

Enantioselective Bio-Hydrolysis of Geranyl-Derived rac-Epoxides: A Chemoenzymatic Route to trans-Furanoid Linalool Oxide

van Lint, M. J., Gümüs, A., Ruijter, E., Faber, K., Orru, R. V. A. & Hall, M., 1 Jan 2019, (Accepted/In press) In : Advanced Synthesis and Catalysis. 361, 4, p. 813-825

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Epoxide Hydrolases
Hydrolases
Enzymatic hydrolysis
Epoxy Compounds
Hydrolysis

Enlightening developments in 1,3-P,N-ligand-stabilized multinuclear complexes: A shift from catalysis to photoluminescence

Rong, M. K., Holtrop, F., Slootweg, J. C. & Lammertsma, K., 1 Mar 2019, In : Coordination Chemistry Reviews. 382, p. 57-68 12 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Catalysis
catalysis
Photoluminescence
Coinage
Metals
Open Access

Experimental design and measurement uncertainty in ligand binding studies by affinity capillary electrophoresis

Stein, M., Haselberg, R., Mozafari-Torshizi, M. & Wätzig, H., 14 Jan 2019, In : Electrophoresis. p. 1-14

Research output: Contribution to JournalArticleAcademicpeer-review

Capillary electrophoresis
Capillary Electrophoresis
Design of experiments
Uncertainty
Research Design

Fully Inorganic Ruddlesden-Popper Double Cl-I and Triple Cl-Br-I Lead Halide Perovskite Nanocrystals

Akkerman, Q. A., Bladt, E., Petralanda, U., Dang, Z., Sartori, E., Baranov, D., Abdelhady, A. L., Infante, I., Bals, S. & Manna, L., 26 Mar 2019, In : Chemistry of Materials. 31, 6, p. 2182-2190 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Perovskite
Nanocrystals
Lead
Phase interfaces
Iodides
Mycobacterium tuberculosis
Cytochrome P-450 Enzyme System
Oxidation-Reduction
Pharmaceutical Preparations
Ferredoxins
Open Access
Mycobacterium tuberculosis
Cytochrome P-450 Enzyme System
Oxidation-Reduction
Pharmaceutical Preparations
Ferredoxins
zero point energy
density functional theory
sum rules
electrons
dissociation

Half-Sandwich Metal-Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model

Dalla Tiezza, M., Bickelhaupt, F. M. & Orian, L., Feb 2019, In : ChemistryOpen. 8, 2, p. 143-154 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Alkynes
Cycloaddition
Metals
Catalysts
Anions

How Dihalogens Catalyze Michael Addition Reactions

Hamlin, T. A., Fernández, I. & Bickelhaupt, F. M., 24 Jun 2019, In : Angewandte Chemie - International Edition. 58, 26, p. 8922-8926 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Nucleophiles
Addition reactions
Chemical activation
Density functional theory
Molecules

Implementation of at-line capillary zone electrophoresis for fast and reliable determination of adenovirus concentrations in vaccine manufacturing

van Tricht, E., Geurink, L., Galindo Garre, F., Schenning, M., Backus, H., Germano, M., Somsen, G. W. & Sänger – van de Griend, C. E., 5 Apr 2019, In : Electrophoresis. p. 1-8 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Polymerase chain reaction
Capillary Electrophoresis
Electrophoresis
Adenoviridae
Vaccines

Increasing the functionalities of 3D printed microchemical devices by single material, multimaterial, and print-pause-print 3D printing

Li, F., Macdonald, N. P., Guijt, R. M. & Breadmore, M. C., 7 Jan 2019, In : Lab on a Chip. 19, 1, p. 35-49 15 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Fluidic devices
Printing
Equipment and Supplies
3D printers
Rapid prototyping

Influence of Scalar-Relativistic and Spin-Orbit Terms on the Plasmonic Properties of Pure and Silver-Doped Gold Chains

Khodabandeh, M. H., Asadi-Aghbolaghi, N. & Jamshidi, Z., 11 Apr 2019, In : Journal of Physical Chemistry C. 123, 14, p. 9331-9342 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Silver
Gold
Orbits
silver
gold

Inhibition of autotransporter biogenesis by small molecules

Steenhuis, M., Luirink, S., Jong, W. S. P., van Ulsen, J. P., Wijtmans, M., van den Berg van Saparoea, H. B., Sterk, G. J., Kuhne, S., de Munnik, S. M., Abdallah, A. M., van der Wel, N. N., Wagner, S. & Westerhausen, S., 28 Mar 2019, In : Molecular Microbiology. p. 1-18 18 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Membrane Proteins
Virulence Factors
Libraries
Hemoglobins
Peptide Hydrolases

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, Ab initio calculations and charge displacement analysis

Nunzi, F., Cesario, D., Belpassi, L., Tarantelli, F., Roncaratti, L. F., Falcinelli, S., Cappelletti, D. & Pirani, F., 14 Apr 2019, In : Physical Chemistry Chemical Physics. 21, 14, p. 7330-7340 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Noble Gases
Halogens
Molecular beams
Chlorine
halogens

Insights from a Theoretical Approach on the Weak Intermolecular Forces: the Transition from Van Der Waals to Chemical Bond

Cesario, D., 2019, 255 p.

Research output: PhD ThesisPhD Thesis - Research VU, graduation VUAcademic

Open Access
File