Chemistry and Pharmaceutical Sciences

Research Output 1977 2019

2019

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

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
Open Access
Creativity
Self Efficacy
Workplace
Employee creativity
Efficacy

Genomics of 1 million parent lifespans implicates novel pathways and common diseases and distinguishes survival chances

eQTLGen Consortium, 15 Jan 2019, In : eLife. 8

Research output: Contribution to JournalArticleAcademicpeer-review

Genomics
Genes
Furin
Transport Vesicles
Peer Review

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

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
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
histamines
Structure-Activity Relationship
Histamine
Neurotransmitter Agents
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

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

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

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

Characterization of complex polyether polyols using comprehensive two-dimensional liquid chromatography hyphenated to high-resolution mass spectrometry

Groeneveld, G., Dunkle, M. N., Rinken, M., Gargano, A. F. G., de Niet, A., Pursch, M., Mes, E. P. C. & Schoenmakers, P. J., 28 Sep 2018, In : Journal of Chromatography A. 1569, p. 128-138 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Polyethers
Liquid chromatography
Liquid Chromatography
Isomers
Glycerol

Chemical Diversity in the G Protein-Coupled Receptor Superfamily

Vass, M., Kooistra, A. J., Yang, D., Stevens, R. C., Wang, M. W. & de Graaf, C., 1 May 2018, In : Trends in Pharmacological Sciences. 39, 5, p. 494-512 19 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

G-Protein-Coupled Receptors
Ligands
Cell signaling
Chemical compounds
Modulators

Chiral capillary electrophoresis with UV-excited fluorescence detection for the enantioselective analysis of 9-fluorenylmethoxycarbonyl-derivatized amino acids

Prior, A., Coliva, G., de Jong, G. J. & Somsen, G. W., Aug 2018, In : Analytical and Bioanalytical Chemistry. 410, 20, p. 4979-4990 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Capillary electrophoresis
Capillary Electrophoresis
Fluorescence
Amino Acids
Cerebrospinal fluid

Chiral Control in Pentacoordinate Systems: The Case of Organosilicates

Van Der Boon, L. J. P., Van Gelderen, L., De Groot, T. R., Lutz, M., Slootweg, J. C., Ehlers, A. W. & Lammertsma, K., 15 Oct 2018, In : Inorganic Chemistry. 57, 20, p. 12697-12708 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Enantiomers
enantiomers
integrity
Ligands
Silicates

Coiled-Coil Peptide Beacon: A Tunable Conformational Switch for Protein Detection

Mueller, C. & Grossmann, T. N., 21 Dec 2018, In : Angewandte Chemie - International Edition. 57, 52, p. 17079-17083 5 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Peptides
Switches
Proteins
Epitopes
Protein folding

Colloidal CdSe Nanoplatelets, A Model for Surface Chemistry/Optoelectronic Property Relations in Semiconductor Nanocrystals

Singh, S., Tomar, R., Ten Brinck, S., De Roo, J., Geiregat, P., Martins, J. C., Infante, I. & Hens, Z., 17 Oct 2018, In : Journal of the American Chemical Society. 140, 41, p. 13292-13300 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Quantum Dots
Surface chemistry
Optoelectronic devices
Nanocrystals
Ligands

Colloidal CsPbX3 (X = Cl, Br, I) Nanocrystals 2.0: Zwitterionic Capping Ligands for Improved Durability and Stability

Krieg, F., Ochsenbein, S. T., Yakunin, S., Ten Brinck, S., Aellen, P., Süess, A., Clerc, B., Guggisberg, D., Nazarenko, O., Shynkarenko, Y., Kumar, S., Shih, C. J., Infante, I. & Kovalenko, M. V., 9 Mar 2018, In : ACS Energy Letters. 3, 3, p. 641-646 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Nanocrystals
Durability
Ligands
Quantum yield
Photoluminescence

Comment on "nonuniqueness of algebraic first-order density-matrix functionals"

Gritsenko, O. V., 14 Feb 2018, In : Physical Review A. 97, 2, p. 1-2 2 p., 026501

Research output: Contribution to JournalReview articleAcademicpeer-review

functionals
occupation
orbitals
symmetry
prototypes

Communication: Strong-interaction limit of an adiabatic connection in Hartree-Fock theory

Seidl, M., Giarrusso, S., Vuckovic, S., Fabiano, E. & Gori-Giorgi, P., 28 Dec 2018, In : Journal of Chemical Physics. 149, 24, p. 1-5 5 p., 241101

Research output: Contribution to JournalArticleAcademicpeer-review

Density functional theory
communication
Communication
perturbation theory
density functional theory

Comparison of base-line and chemical-induced transcriptomic responses in HepaRG and RPTEC/TERT1 cells using TempO-Seq

Limonciel, A., Ates, G., Carta, G., Wilmes, A., Watzele, M., Shepard, P. J., VanSteenhouse, H. C., Seligmann, B., Yeakley, J. M., van de Water, B., Vinken, M. & Jennings, P., Aug 2018, In : Archives of Toxicology. 92, 8, p. 2517-2531 15 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Workflow
Toxic Actions
Costs and Cost Analysis
Glycolysis
Computational Biology

Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions

Stasyuk, O. A., Sedlak, R., Guerra, C. F. & Hobza, P., 10 Jul 2018, In : Journal of Chemical Theory and Computation. 14, 7, p. 3440-3450 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Discrete Fourier transforms
Decomposition
decomposition
interactions
energy

Coordination chemistry of tris(azolyl)phosphines

Tazelaar, C. G. J., Slootweg, J. C. & Lammertsma, K., 1 Feb 2018, In : Coordination Chemistry Reviews. 356, p. 115-126 12 p.

Research output: Contribution to JournalReview articleAcademicpeer-review

Open Access
phosphine
Phosphines
phosphines
chemistry
Methane

Correction: Quantifying exosome secretion from single cells reveals a modulatory role for GPCR signaling

Verweij, F. J. , Bebelman, M. P. , Jimenez, C. R. , Garcia-Vallejo, J. J. , Janssen, H. , Neefjes, J. , Knol, J. C. , de Goeij-de Haas, R. , Piersma, S. R. , Baglio, S. R. , Verhage, M. , Middeldorp, J. M. , Zomer, A. , van Rheenen, J. , Coppolino, M. G. , Hurbain, I. , Raposo, G. , Smit, M. J. , Toonen, R. F. G. , van Niel, G. & 1 others Pegtel, D. M., 23 Jan 2018, In : Journal of Cell Biology.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access

CXCR4-targeting nanobodies differentially inhibit CXCR4 function and HIV entry

Van Hout, A., Klarenbeek, A., Bobkov, V., Doijen, J., Arimont, M., Zhao, C., Heukers, R., Rimkunas, R., de Graaf, C., Verrips, T., van der Woning, B., de Haard, H., Rucker, J. B., Vermeire, K., Handel, T., Van Loy, T., Smit, M. J. & Schols, D., 1 Dec 2018, In : Biochemical Pharmacology. 158, p. 402-412 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Single-Domain Antibodies
HIV
HIV Receptors
Calcium-Sensing Receptors
Anti-HIV Agents

Density functional approximations for orbital energies and total energies of molecules and solids

Baerends, E. J., 7 Aug 2018, In : Journal of Chemical Physics. 149, 5, p. 1-17 17 p., 054105

Research output: Contribution to JournalArticleAcademicpeer-review

orbitals
Molecules
approximation
molecules
Molecular orbitals

Design and Synthesis of Photoactive Molecules

Rombouts, J. A., 2018, 172 p.

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

Open Access
File

Design and synthesis of tool compounds to probe GPCRs

Kuhne, S., 2018, 248 p.

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

Open Access
File