Chemistry and Pharmaceutical Sciences

Research Output 1977 2019

2019

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

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
Sulfaphenazole
Floxacillin
Cytochrome P-450 CYP3A
Cytochromes
Hydroxylation

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

Closed-Open Innovation Strategy for Autonomous Vehicle Development

Blankesteijn, M. L., 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

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 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
Open Access
Creativity
Self Efficacy
Workplace
Employee creativity
Efficacy

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

Epoxide Hydrolases
Hydrolases
Enzymatic hydrolysis
Epoxy Compounds
Hydrolysis

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

From measuring to removing to recovering phosphorus in water management in the Netherlands: Challenges for science-based innovation

Blankesteijn, M. L., 16 Feb 2019, In : Science of the Total Environment. 666, p. 801-811 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Water management
Phosphorus
water management
innovation
Innovation

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
Carbon
Catalysts

One-body reduced density-matrix functional theory in finite basis sets at elevated temperatures

Giesbertz, K. J. H. & Ruggenthaler, M., 12 Feb 2019, In : Physics Reports. p. 1-47 47 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

density functional theory
temperature
constrictions
bosons
interactions

Psychological capital and self-reported employee creativity: The Moderating role of supervisor support and job characteristics

Cai, W., Lysova, E., Bossink, B., Khapova, S. N. & Wang, W., 2019, (Accepted/In press) In : Creativity and Innovation Management. p. 1 12 p., DOI: 10.1111/caim.12277.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Supervisory personnel
Personnel
Chemical activation
Supervisor support
Employee creativity

Rationalizing and Controlling the Surface Structure and Electronic Passivation of Cesium Lead Halide Nanocrystals

Bodnarchuk, M. I., Boehme, S. C., Ten Brinck, S., Bernasconi, C., Shynkarenko, Y., Krieg, F., Widmer, R., Aeschlimann, B., Günther, D., Kovalenko, M. V. & Infante, I., 11 Jan 2019, In : ACS Energy Letters. 4, 1, p. 63-74 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Cesium
Passivation
Surface structure
Nanocrystals
Lead

RNA Structure and Cellular Applications of Fluorescent Light-Up Aptamers

Neubacher, S. & Hennig, S., 28 Jan 2019, In : Angewandte Chemie - International Edition. 58, 5, p. 1266-1279

Research output: Contribution to JournalArticleAcademicpeer-review

Cellular Structures
RNA
Light
Long Noncoding RNA
Nucleotide Aptamers

Stereoselective Chemoenzymatic Cascade Synthesis of the bis-THF Core of Acetogenins

van Lint, M. J., Hall, M., Faber, K., van Spanning, R. J. M., Ruijter, E. & Orru, R. V. A., 7 Feb 2019, In : European Journal of Organic Chemistry. 2019, 5, p. 1092-1101 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Acetogenins
epoxy compounds
Epoxy Compounds
Biological Products
cascades

Structure-based exploration and pharmacological evaluation of N-substituted piperidin-4-yl-methanamine CXCR4 chemokine receptor antagonists

Adlere, I., Sun, S., Zarca, A., Roumen, L., Gozelle, M., Viciano Perpiñá, C., Caspar, B., Arimont, M., Bebelman, J. P., Briddon, S. J., Hoffmann, C., Hill, S. J., Smit, M. J., Vischer, H. F., Wijtmans, M., de Graaf, C., de Esch, I. J. P. & Leurs, R., 15 Jan 2019, In : European Journal of Medicinal Chemistry. 162, p. 631-649 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

CXCR4 Receptors
Quantitative Structure-Activity Relationship
Chemokine Receptors
Screening
Pharmacology

Supramolecular Self-Sorting Networks using Hydrogen-Bonding Motifs

Coubrough, H. M., van der Lubbe, S. C. C., Hetherington, K., Minard, A., Pask, C., Howard, M. J., Fonseca Guerra, C. & Wilson, A. J., 14 Jan 2019, In : Chemistry - A European Journal. 25, 3, p. 785-795 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Sorting
Hydrogen bonds
Supramolecular chemistry
Linear networks
Molecular recognition
2018

4-Hydroxypiperidines and their flexible 3-(amino)propyloxy analogues as non-imidazole histamine H3 receptor antagonist: Further structure-activity relationship exploration and in vitro and in vivo pharmacological evaluation

Olszewska, B., Stasiak, A., McNaught Flores, D., Fogel, W. A., Leurs, R. & Walczyński, K., Apr 2018, In : International Journal of Molecular Sciences. 19, p. 1-19 19 p., 1243.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Histamine H3 Antagonists
Histamine H3 Receptors
histamines
Structure-Activity Relationship
Rats

Acetaminophen reduces the protein levels of high affinity amino acid permeases and causes tryptophan depletion

Huseinovic, A., Dekker, S. J., Boogaard, B., Vermeulen, N. P. E., Kooter, J. M. & Vos, J. C., Oct 2018, In : Amino Acids. 50, 10, p. 1377-1390 14 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Amino Acid Transport Systems
Acetaminophen
Tryptophan
Proteins
Yeast

A combined computational and experimental study on selective flucloxacillin hydroxylation by cytochrome P450 BM3 variants

Luirink, R. A., Dekker, S. J., Capoferri, L., Kuiper, C. L., Janssen, L. F. H., Ari, M. E., Vermeulen, N. P. E., Vos, J. C., Commandeur, J. N. M. & Geerke, D. P., Jul 2018, In : Journal of Inorganic Biochemistry. 184, p. 115-122 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Floxacillin
Hydroxylation
Cytochrome P-450 Enzyme System
Metabolites
Enzymes

Adduct-ion formation in trapped ion mobility spectrometry as a potential tool for studying molecular structures and conformations

Zietek, B. M., Mengerink, Y., Jordens, J., Somsen, G. W., Kool, J. & Honing, M., Jun 2018, In : International Journal for Ion Mobility Spectrometry. 21, 1-2, p. 19-32 14 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Trapped ions
Spectrometry
Molecular structure
Conformations
Ions

Advanced bioactivity screening analytics for rapid identification of environmental toxicants

Jonker, L. W., 2018, 217 p.

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

Open Access
File

Advanced Good Cell Culture Practice for human primary, stem cell-derived and organoid models as well as microphysiological systems

Pamies, D., Bal-Price, A., Chesné, C., Coecke, S., Dinnyes, A., Eskes, C., Grillari, R., Gstraunthaler, G., Hartung, T., Jennings, P., Leist, M., Martin, U., Passier, R., Schwamborn, J. C., Stacey, G. N., Ellinger-Ziegelbauer, H. & Daneshian, M., 9 Jul 2018, In : Altex. 35, 3, p. 353-378 26 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Organoids
Stem Cells
Cell Culture Techniques
Technology
Induced Pluripotent Stem Cells

Advances in Palladium-Catalyzed Cascade Cyclizations

Biemolt, J. & Ruijter, E., 18 Oct 2018, In : Advanced Synthesis and Catalysis. 360, 20, p. 3821-3871 51 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Open Access
File
Cyclization
Palladium
Functional groups
Molecules

Affinity profiling of monoclonal antibody and antibody-drug-conjugate preparations by coupled liquid chromatography-surface plasmon resonance biosensing

Lakayan, D., Haselberg, R., Gahoual, R., Somsen, G. W. & Kool, J., 1 Dec 2018, In : Analytical and Bioanalytical Chemistry. 410, 30, p. 7837-7848 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Drug Compounding
Surface Plasmon Resonance
Liquid chromatography
Surface plasmon resonance
Liquid Chromatography

Aging and sensitivity to illusory target motion with or without secondary tasks

De Dieuleveult, A. L., Brouwer, A. M., Siemonsma, P. C., Van Erp, J. B. F. & Brenner, E., 2018, In : Multisensory Research. 31, 3-4, p. 227-249 23 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Foams
Young Adult
Aging of materials
Feedback
Fingers

A methodology for the photocatalyzed radical trifluoromethylation of indoles: A combined experimental and computational study

Miller, S. A., van Beek, B., Hamlin, T. A., Bickelhaupt, F. M. & Leadbeater, N. E., Oct 2018, In : Journal of Fluorine Chemistry. 214, p. 94-100 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Indoles
indoles
Molecular orbitals
reaction kinetics
Photocatalysts

Aminergic GPCR-Ligand Interactions: A Chemical and Structural Map of Receptor Mutation Data

Vass, M., Podlewska, S., De Esch, I. J. P., Bojarski, A. J., Leurs, R., Kooistra, A. J. & De Graaf, C., 17 Oct 2018, In : Journal of Medicinal Chemistry. 56 p.

Research output: Contribution to JournalArticleAcademicpeer-review

G-Protein-Coupled Receptors
Ligands
Mutation
Drug Discovery
Site-Directed Mutagenesis

Analysis of metabolites from the tricarboxylic acid cycle for yeast and bacteria samples using gas chromatography mass spectrometry

Seifar, R. M., ten Pierick, A. & van Dam, P. T. N., 2018, Clinical Metabolomics: methods and protocols. Giera, M. (ed.). Humana Press Inc, p. 277-282 6 p. (Methods in Molecular Biology; vol. 1730).

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

Citric Acid Cycle
Gas Chromatography-Mass Spectrometry
Yeasts
Bacteria
Fumarates

Angular scanning and variable wavelength surface plasmon resonance allowing free sensor surface selection for optimum material- and bio-sensing

Lakayan, D., Tuppurainen, J., Albers, M., van Lint, M. J., van Iperen, D. J., Weda, J. J. A., Kuncova-Kallio, J., Somsen, G. W. & Kool, J., 15 Apr 2018, In : Sensors and Actuators, B: Chemical. 259, 15 April, p. 972-979 8 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Surface plasmon resonance
surface plasmon resonance
Scanning
Wavelength
scanning

Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations

Ortolan, A. O., Øestrøm, I., Caramori, G. F., Parreira, R. L. T., Muñoz-Castro, A. & Bickelhaupt, F. M., 9 Jul 2018, In : Organometallics. 37, 13, p. 2167-2176 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Calixarenes
Organometallics
Discrete Fourier transforms
Anions
anions

A non-JKL density matrix functional for intergeminal correlation between closed-shell geminals from analysis of natural orbital configuration interaction expansions

van Meer, R., Gritsenko, O. V. & Baerends, E. J., 14 Mar 2018, In : Journal of Chemical Physics. 148, 10, p. 1-15 15 p., 104102.

Research output: Contribution to JournalArticleAcademicpeer-review

functionals
configuration interaction
orbitals
multipoles
Molecules

Approximations in Density Functional Based Excited State Calculations

Rüger, R., 2018, 115 p.

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

Open Access
File

Arylic C-X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends

Vermeeren, P., Sun, X. & Bickelhaupt, F. M., 16 Jul 2018, In : Scientific Reports. 8, p. 1-10 10 p., 10729.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Palladium
Chemical activation
Catalysts
Ligands
Molecular orbitals
Capillary Electrophoresis
Electrophoresis
Penicillins
Assays
Floxacillin

Assessment of interaction-strength interpolation formulas for gold and silver clusters

Giarrusso, S., Gori-Giorgi, P., Della Sala, F. & Fabiano, E., 7 Apr 2018, In : Journal of Chemical Physics. 148, 13, 134106.

Research output: Contribution to JournalArticleAcademicpeer-review

Ionization potential
Atomization
Precious metals
Silver
functionals

A Structural Framework for GPCR Chemogenomics: What’s In a Residue Number?

Vass, M., Kooistra, A. J., Verhoeven, S., Gloriam, D., de Esch, I. J. P. & de Graaf, C., 2018, Computational Methods for GPCR Drug Discovery. Heifetz, A. (ed.). Humana Press Inc, p. 73-113 41 p. (Methods in Molecular Biology; vol. 1705).

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

G-Protein-Coupled Receptors
Binding Sites
Ligands
Workflow
Mutation

Asymptotic nodal planes in the electron density and the potential in the effective equation for the square root of the density

Gori-Giorgi, P. & Baerends, E. J., Jul 2018, In : European Physical Journal B. 91, 7, p. 1-10 10 p., 160.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Molecular orbitals
Carrier concentration
Molecules
Ionization potential
molecular orbitals

Automated Topology Builder Version 3.0: Prediction of Solvation Free Enthalpies in Water and Hexane

Stroet, M., Caron, B., Visscher, K. M., Geerke, D. P., Malde, A. K. & Mark, A. E., 13 Nov 2018, In : Journal of Chemical Theory and Computation. 14, 11, p. 5834-5845 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Solvation
Hexanes
Hexane
solvation
Enthalpy

Awakening employee creativity in organizations

Cai, W., 2018, 166 p.

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

Open Access
File

Biogenesis and function of extracellular vesicles in cancer

Bebelman, M. P., Smit, M. J., Pegtel, D. M. & Baglio, S. R., Aug 2018, In : Pharmacology and Therapeutics. 188, p. 1-11 11 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Open Access
Exosomes
Neoplasms
Biological Phenomena
Endosomes
Growth

Bond-breaking excitations with diverging coupling matrix of response density functional theory from highest-level functionals

van Meer, R. & Gritsenko, O. V., Jun 2018, In : European Physical Journal B. 91, 6, p. 1-6 6 p., 122.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
functionals
Density functional theory
density functional theory
divergence
matrices

Capillary Electrophoresis: Trends and Recent Advances

Voeten, R. L. C., Ventouri, I. K., Haselberg, R. & Somsen, G. W., 6 Feb 2018, In : Analytical Chemistry. 90, 3, p. 1464-1481 18 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Capillary HILIC-MS: A New Tool for Sensitive Top-Down Proteomics

Gargano, A. F. G., Roca, L. S., Fellers, R. T., Bocxe, M., Domínguez-Vega, E. & Somsen, G. W., 5 Jun 2018, In : Analytical Chemistry. 90, 11, p. 6601-6609 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Liquid chromatography
Mass spectrometry
Proteins
Trifluoroacetic Acid
Ions
Open Access
File