I.J.P. de Esch

prof. dr.

19972019
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Research Output 1997 2019

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Article
2012

Detailed structure-activity relationship of indolecarboxamides as H(4) receptor ligands

Engelhardt, H., de Esch, I. J. P., Kuhn, D., Smits, R. A., Zuiderveld, O. P., Dobler, J., Mayer, M., Lips, S., Arnhof, H., Scharn, D., Haaksma, E. E. & Leurs, R., 2012, In : European Journal of Medicinal Chemistry. 54, p. 660-668

Research output: Contribution to JournalArticleAcademicpeer-review

Quantitative Structure-Activity Relationship
Structure-Activity Relationship
Scaffolds
Ligands
Derivatives

Diazepam-bound structure of the GABAA receptor identifies novel ligands for the benzodiazepine binding site

Richter, L., de Graaf, C., Sieghart, W., Varagic, Z., Mörzinger, M., de Esch, I. J. P., Ecker, G. F. & Ernst, M., 2012, In : Nature Chemical Biology. 8, p. 455-464

Research output: Contribution to JournalArticleAcademicpeer-review

GABA-A Receptors
Diazepam
Benzodiazepines
gamma-Aminobutyric Acid
Binding Sites

Effects of Histamine H(4) Receptor Ligands in a Mouse Model of Gastric Ulceration

Adami, M., Pozzoli, C., Menozzi, A., Bertini, S., Passeri, B., Cantoni, A. M., Smits, R. A., de Esch, I. J. P., Leurs, R. & Coruzzi, G., 2012, In : Pharmacology. 89, p. 287-294

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine
Stomach
Ligands

Identification of novel α7 nicotinic receptor ligands by in silico screening against the crystal structure of a chimeric α7 receptor ligand binding domain

Akdemir, A., Edink, E. S., Thompson, A. J., Lummis, S. C. R., Kooistra, A. J., de Graaf, C. & de Esch, I. J. P., 2012, In : Bioorganic and Medicinal Chemistry. 20, p. 5992-5992

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Pharmaceutical Databases
Nicotinic Receptors
Computer Simulation
Screening
Crystal structure

Ligand based design of novel histamine H₄ receptor antagonists; fragment optimization and analysis of binding kinetics

Smits, R. A., Lim, H. D., van der Meer, T. K., Kuhne, S., Bessembinder, K., Zuiderveld, O. P., Wijtmans, M., de Esch, I. J. P. & Leurs, R., 2012, In : Bioorganic and Medicinal Chemistry Letters. 22, p. 461-467

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Receptors
Histamine
Ligands
Kinetics

Mapping histamine H4 receptor-ligand binding modes

Schultes, S., Nijmeijer, S., Engelhardt, H., Kooistra, A. J., Vischer, H. F., De Esch, I. J. P., Haaksma, E. E. J., Leurs, R. & de Graaf, C., 2012, In : MedChemComm. 4, 1, p. 193-204 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Receptors
Histamine
Ligands
Structure-Activity Relationship
Protein Interaction Maps

Optimizing virtual fragment screening for GPCRs: Identification of novel ligands for the histamine H3 receptor using ligand- and structure-based molecular fingerprints

Sirci, F., Istyastono, E. P., Vischer, H. F., Nijmeijer, S., Kuijer, M., Kooistra, A. J., Wijtmans, M., Mannhold, R., Leurs, R., de Esch, I. J. P. & de Graaf, C., 2012, In : Journal of Chemical Information and Modeling. 52, p. 3308-3324

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine H3 Receptors
Screening
Ligands
Molecules
drug

Quinazolines and (iso)quinolines as potent 5HT3 ligands

van Muijlwijk-Koezen, J. E., Verheij, M. H. P., Thompson, A. J., Smit, A. B., Lumnis, S. C. R., Leurs, R. & de Esch, I. J. P., 24 Sep 2012, In : Journal of Medicinal Chemistry. 55, 20, p. 8603-8614 12 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Quinolines
Quinazolines
Receptors, Serotonin, 5-HT3
Granisetron
Ligands
Cyclohexanones
Isomers
Labeling
Tetrahydroisoquinolines
Condensation

Strain-dependent effects of the histamine H(4) receptor antagonist JNJ7777120 in a murine model of acute skin inflammation

Coruzzi, G., Pozzoli, C., Adami, M., Grandi, D., Guido, N., Smits, R. A., de Esch, I. J. P. & Leurs, R., 2012, In : Experimental Dermatology. 21, p. 32-37

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine
Skin
Inflammation
1-((5-chloro-1H-indol-2-yl)carbonyl)-4-methylpiperazine

Structure-based design, synthesis and structure-activity relationships of dibenzosuberyl- and benzoate-substituted tropines as ligands for acetylcholine-binding protein

Edink, E. S., Akdemir, A., Jansen, C. J. W., van Elk, R., Zuiderveld, O. P., de Kanter, F. J. J., van Muijlwijk- Koezen, J. E., Smit, A. B., Leurs, R. & de Esch, I. J. P., 2012, In : Bioorganic and Medicinal Chemistry Letters. 22, 3, p. 1448-1454 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Benzoates
Nicotinic Receptors
Structure-Activity Relationship
Acetylcholine
Carrier Proteins
Styrene
Amides
Ligands
Molecules
Arrestin

Synthesis, modeling and functional activity of substituted styrene-amides as small-molecule CXCR7 agonists

Wijtmans, M., Maussang, D., Sirci, F., Scholten, D. J., Canals, M., Mujić-Delić, A., Chong, M., Chatalic, K. L. S., Custers, H., Janssen, E., de Graaf, C., Smit, M. J., de Esch, I. J. P. & Leurs, R., May 2012, In : European Journal of Medicinal Chemistry. 51, p. 184-192 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Styrene
Amides
Ligands
Molecules
Arrestin

The pentameric ligand-gated ion channel ELIC is activated by GABA and modulated by benzodiazepines

Spurny, R., Ramerstorfer, J., Corringer, J. P., Price, K., Brams, M., Verheij, M. H. P., Bertrand, S., Bertrand, D., Sieghart, W., de Esch, I. J. P., Dougherty, D., Legrand, P. & Ulens, C., 2012, In : Proceedings of the National Academy of Sciences of the United States of America. 109, p. E3028-E3034

Research output: Contribution to JournalArticleAcademicpeer-review

Ligand-Gated Ion Channels
Benzodiazepines
gamma-Aminobutyric Acid

Therapeutic targeting of chemokine receptors by small molecules

Wijtmans, M., Scholten, D. J., de Esch, I. J. P., Smit, M. J. & Leurs, R., 2012, In : Drug Discovery Today. 9, p. e229-e236

Research output: Contribution to JournalArticleAcademicpeer-review

Chemokine Receptors
Disclosure
CCR1 Receptors
Therapeutics
Ligands

VUF10166, a novel compound with differing activities at 5-HT₃A and 5-HT₃AB receptors

Thompson, A. J., Verheij, M. H. P., de Esch, I. J. P. & Lummis, S. C. R., May 2012, In : The Journal of Pharmacology and Experimental Therapeutics. 341, 2, p. 350-9 10 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Granisetron
2-chloro-(4-methylpiperazine-1-yl)quinoxaline
Serotonin Receptors
Oocytes
Cysteine
2011

Acetylcholine binding protein (AChBP) as template for hierarchical in silico screening procedures to identify structurally novel ligands for the nicotinic receptors

Akdemir, A., Rucktooa, P., Jongejan, A., van Elk, R., Bertrand, S., Sixma, T. K., Bertrand, D., Smit, A. B., Leurs, R., de Graaf, C. & de Esch, I. J. P., 2011, In : Bioorganic and Medicinal Chemistry. 19, 20, p. 6107-6119

Research output: Contribution to JournalArticleAcademicpeer-review

Nicotinic Receptors
Computer Simulation
Acetylcholine
Carrier Proteins
Screening

Crystal structure-based virtual screening for novel fragment-like ligands of the human histamine H1 receptor

de Graaf, C., Kooistra, A. J., Vischer, H. F., Katritch, V., Kuijer, M., Shiroishi, M., Shimamura, T., Iwata, S., Stevens, R. C., de Esch, I. J. P. & Leurs, R., 2011, In : Journal of Medicinal Chemistry. 54, p. 8195-81206 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine H1 Receptors
G-Protein-Coupled Receptors
Histamine
Ligands
Proteins

Crystal structure of the EphA4 protein tyrosine kinase domain in the apo-and dasantinib-bound state

Farenc, C., Celie, C., Tensen, P. H. N., de Esch, I. J. P. & Siegal, C. P., 2011, In : FEBS Letters. 16, 585, p. 3593-3599 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

EphA4 Receptor
Eph Family Receptors
Protein-Tyrosine Kinases
Phosphotransferases
Adenosine Triphosphate

CXCR3 antagonists: quaternary ammonium salts equipped with biphenyl- and polycycloaliphatic-anchors

Wijtmans, M., Verzijl, D., Bergmans, S., Lai, M., Bosch, L., Smit, M. J., de Esch, I. J. P. & Leurs, R., 2011, In : Bioorganic and Medicinal Chemistry. 19, 11, p. 3384-3393

Research output: Contribution to JournalArticleAcademicpeer-review

Adamantane
Guanidine
Anchors
Ammonium Compounds
CXCR3 Receptors

Fragment-based lead discovery of small molecule inhibitors for the EPHA4 receptor tyrosine kinase

van Linden, O. P. J., Farenc, C., Zoutman, W. H., Hameetman, L., Wijtmans, M., Leurs, R., Tensen, C. P., Siegal, G. & de Esch, I. J. P., 2011, In : European Journal of Medicinal Chemistry. 47, p. 493-500

Research output: Contribution to JournalArticleAcademicpeer-review

Receptor Protein-Tyrosine Kinases
Computer Simulation
Amines
Molecules
Hinges

Fragment growing induces conformational changes in acetylcholine-binding protein: a structural and thermodynamic analysis

Edink, E. S., Rucktooa, P., Retra, K., Akdemir, A., Nahar, T. T., Zuiderveld, O. P., van Elk, R., Janssen, E., van Nierop, P., van Muijlwijk-Koezen, J. E., Smit, A. B., Sixma, T. K., Leurs, R. & de Esch, I. J. P., 15 Feb 2011, In : Journal of the American Chemical Society. 133, 14, p. 5363-5371 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Thermodynamics
Acetylcholine
Carrier Proteins
Ligands
Cysteine Loop Ligand-Gated Ion Channel Receptors

Fragment library screening reveals remarkable similarities between the G protein-coupled receptor histamine H4 and the ion channel serotonin 5-HT3A

Verheij, M. H. P., de Graaf, C., de Kloe, G. E., Nijmeijer, S., Vischer, H. F., Smits, R. A., Zuiderveld, O. P., Hulscher, T. M., Silvestri, A., Thompson, A. J., van Muijlwijk-Koezen, J. E., Lumnis, S. C. R., Leurs, R. & de Esch, I. J. P., 2011, In : Bioorganic and Medicinal Chemistry Letters. 21, p. 5460-5464

Research output: Contribution to JournalArticleAcademicpeer-review

From the Protein's Perspective: The Benefits and Challenges of Protein Structure-Based Pharmacophore Modeling

Sanders, M. P. A., McGuire, R., Roumen, L., de Esch, I. J. P., de Vlieg, J., Klomp, J. P. G. & de Graaf, C., 2011, In : MedChemComm.

Research output: Contribution to JournalArticleAcademicpeer-review

Ligands
Proteins
Screening
Binding Sites
Workflow
Fractionation
Bioactivity
Acetylcholine
Carrier Proteins
Technology

Identification of a Novel Scaffold for Allosteric Inhibition of Wild Type and Drug Resistant HIV-1 Reverse Transcriptase by Fragment Library Screening

Geitmann, M., Elinder, M., Seeger, C., Brandt, P., de Esch, I. J. P. & Danielson, U. H., 2011, In : Journal of Medicinal Chemistry. 54, p. 699

Research output: Contribution to JournalArticleAcademicpeer-review

Reverse Transcriptase Inhibitors
Enzymes
Pharmaceutical Preparations
Nevirapine
Biosensing Techniques

In Silico Veritas: The Pitfalls and Challenges of Predicting

Roumen, L., Sanders, M. P. A., Vroling, B., de Esch, I. J. P., de Vlieg, J., Leurs, R., Klomp, J. P. G., Nabuurs, S. B. & de Graaf, C., 2011, In : Pharmaceuticals. 4, p. 1196-1215 20 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Computer Simulation
Ligands
Proteins
Workflow
Sequence Alignment

Molecular determinants of ligand binding modes in the histamine H4 receptor: Linking ligand-based 3D-QSAR models to in silico guided receptor mutagenesis studies

Istyastono, E. P., Nijmeijer, S., Lim, H. D., van de Stolpe, A., Roumen, L., Kooistra, A. J., Vischer, H. F., de Esch, I. J. P., Leurs, R. & de Graaf, C., 2011, In : Journal of Medicinal Chemistry. 54, p. 8136-8147 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine Receptors
Quantitative Structure-Activity Relationship
Mutagenesis
Computer Simulation
Histamine

Nanofractionation Spotter Technology for Rapid Contact less and High-Resolution Deposition of LC Eluent for Further Off-Line Analysis

Kool, J., de Kloe, G. E., Denker, A. D., van Altena, K., Smoluch, M. T., van Iperen, D., Nahar, T. T., Limburg, R. J., Niessen, W. M. A., Lingeman, H., Leurs, R., de Esch, I. J. P., Smit, A. B. & Irth, H., 2011, In : Analytical Chemistry. 83, 1, p. 125-132

Research output: Contribution to JournalArticleAcademicpeer-review

Fractionation
Chemical detection
Fluorescein
Acetylcholine
Mass spectrometry

Online parallel fragment screening and rapid hit exploration for nicotinic acetylcholine receptors.

de Kloe, G. E., Kool, J., van Elk, R., van Muijlwijk-Koezen, J. E., Smit, A. B., Lingeman, H., Irth, H., Niessen, W. M. A. & de Esch, I. J. P., 2011, In : MedChemComm. 2, p. 590-595

Research output: Contribution to JournalArticleAcademicpeer-review

Nicotinic Receptors
Screening
Proteins
Throughput
Injections

Pharmacological Characterisation of a Small-Molecule Agonist for the Chemokine Receptor CXCR3

Scholten, D. J., Canals, M., Wijtmans, M., de Munnik, S. M., Nguyen, D., Verzijl, D., de Esch, I. J. P., Vischer, H. F., Smit, M. J. & Leurs, R., 2011, In : British Journal of Pharmacology. 166, 3, p. 898-911

Research output: Contribution to JournalArticleAcademicpeer-review

Chemokine Receptors
Pharmacology
CXCR3 Receptors
Chemotaxis
Complementary DNA

Selective histamine H(3) and H(4) receptor agonists expert opposite effects against the gastric lesions induced by HCI in the rat stomach

Coruzzi, G., Adami, M., Pozzoli, C., de Esch, I. J. P., Smits, R. A. & Leurs, R., 2011, In : European Journal of Pharmacology. 2011, 669, p. 121-127 7 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine
Stomach

Several down, a few to go: histamine H3 receptor ligands making the final push towards the market?

Kuhne, S., Wijtmans, M., Lim, H. D., Leurs, R. & de Esch, I. J. P., 2011, In : Expert Opinion on Investigational Drugs. 20, p. 1629-1648 19 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Histamine H3 Receptors
Histamine
Ligands

Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment

Kufareva, I., Rueda, M., Katritch, V., Roumen, L., de Esch, I. J. P., Leurs, R., de Graaf, C., Stevens, R. C. & Abagyan, R., 2011, In : Structure. 19, p. 1108-1126 18 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
Dopamine D3 Receptors
CXCR4 Receptors
Ligands
Cyclic Peptides
Quantitative Structure-Activity Relationship

Structure-based design, synthesis and structure-activity relationships of dibenzosuberyl- and benzoate-substituted tropines as ligands for acetylcholinebinding protein

Edink, E. S. E., Akdemir, A., Jansen, C. J. W., van Elk, R., Zuiderveld, O. P., de Kanter, F. J. J., van Muijlwijk-Koezen, J. E., Smit, A. B., Leurs, R. & de Esch, I. J. P., 2011, In : Bioorganic and Medicinal Chemistry Letters. 22, p. 1448-1454

Research output: Contribution to JournalArticleAcademicpeer-review

2010

Development of a microfluidic confocal fluorescence detection system for the hyphenation of nano-LC to on-line biochemical assays

Heus, F., Giera, M. A., de Kloe, G. E., van Iperen, D., Buijs, J. B., Nahar, T. T., Smit, A. B., Lingeman, H., de Esch, I. J. P., Niessen, W. M. A., Irth, H. & Kool, J., 2010, In : Analytical and Bioanalytical Chemistry. 398, 7-8, p. 3023-3032

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Microfluidics
Liquid chromatography
Liquid Chromatography
Assays
Fluorescence

Development of surface plasmon resonance biosensor assays for primary and secondary screening of acetylcholine binding protein ligands

Retra, K., Geitmann, M., Kool, J., Smit, A. B., de Esch, I. J. P., Danielson, U. H. & Irth, H., 2010, In : Analytical Biochemistry. 407, 1, p. 58-64

Research output: Contribution to JournalArticleAcademicpeer-review

Surface Plasmon Resonance
Surface plasmon resonance
Biosensing Techniques
Biosensors
Acetylcholine
Cimetidine
Brain
Pharmaceutical Preparations
Histamine
Binding Sites

Inhibition of brain [(3)H]cimetidine binding by improgan-like antinociceptive drugs

Stadel, R., Carpenter, A. B., Nalwalk, J. W., de Esch, I. J. P., Janssen, E. & Hough, L. B., 25 Apr 2010, In : European Journal of Pharmacology. 632, 1-3, p. 33-38 6 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Cimetidine
Brain
Pharmaceutical Preparations
Histamine
Binding Sites

Interaction Kinetic and Structural Dynamic Analysis of Ligand Binding to Acetylcholine-Binding Protein

Geitmann, M., Retra, K., de Kloe, G. E., Homan, E., Smit, A. B., de Esch, I. J. P. & Danielson, U. H., 2010, In : Biochemistry. 49, 37, p. 8143-8154

Research output: Contribution to JournalArticleAcademicpeer-review

Structural dynamics
Dynamic analysis
Acetylcholine
Carrier Proteins
Ligands

Online Fluorescence Enhancement Assay for the Acetylcholine Binding Protein with Parallel Mass Spectrometric Identification

Kool, J., de Kloe, G. E., Bruyneel, B., de Vlieger, J. S. B., Retra, K., Wijtmans, M., van Elk, R., Smit, A. B., Leurs, R., Lingeman, H., de Esch, I. J. P. & Irth, H., 2010, In : Journal of Medicinal Chemistry. 53, 12, p. 4720-4730 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Acetylcholine
Carrier Proteins
Fluorescence
Ligands
Nicotinic Receptors

Surface Plasmon Resonance Biosensor Based Fragment Screening Using Acetylcholine Binding Protein Identifies Ligand Efficiency Hot Spots (LE Hot Spots) by Deconstruction of Nicotinic Acetylcholine Receptor α7 Ligands

de Kloe, G. E., Retra, K., Geitmann, M., Kallblad, B., Nahar, T. T., van Elk, R., Smit, A. B., van Muijlwijk- Koezen, J. E., Leurs, R., Irth, H., Danielson, U. H. & de Esch, I. J. P., 9 Sep 2010, In : Journal of Medicinal Chemistry. 53, 19, p. 7192-7201 9 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Surface Plasmon Resonance
Nicotinic Receptors
Biosensing Techniques
Acetylcholine
Carrier Proteins

Targeted LC-MS derivatization for aldehydes and carboxylic acids with a new derivatization agent 4-APEBA

Eggink, M., Wijtmans, M., Kretschmer, A., Kool, J., Lingeman, H., de Esch, I. J. P., Niessen, W. M. A. & Irth, H., 2010, In : Analytical and Bioanalytical Chemistry. 397, 2, p. 665-675 11 p.

Research output: Contribution to JournalArticleAcademicpeer-review

Open Access
File
Carboxylic Acids
Aldehydes
Screening
Ethyldimethylaminopropyl Carbodiimide
Derivatives

The HTS dogma is shattered, and now there are fragments everywhere

de Esch, I. J. P., 2010, In : Drug Discovery Today. 7, 3, p. e147-e148 2 p.

Research output: Contribution to JournalArticleAcademicpeer-review

2009

A new genertion of anti-histamines: Histamine H4 receptor antagonists on their way to the clinic

Engelhardt, H., Smits, R. A., Leurs, R., E., H. & de Esch, I. J. P., 2009, In : Current Opinion in Drug Discovery and Development. 12, p. 628-643

Research output: Contribution to JournalArticleAcademicpeer-review

Clobenpropit analogs as dual activity ligands for the histamine H3 and H4 receptors: synthesis, pharmacological evaluation, and cross-target QSAR studies

Lim, H. D., Istyastono, E. P., van de Stolpe, A., Romeo, G., Gobbi, S., Schepers, M., Lahaye, R., Menge, W. M., Zuiderveld, O. P., Jongejan, A., Smits, R. A., Bakker, R. A., Haaksma, E. E., Leurs, R. & de Esch, I. J. P., 2009, In : Bioorganic and Medicinal Chemistry. 17, 11, p. 3987-94

Research output: Contribution to JournalArticleAcademicpeer-review

Discovery of a new class of non-imidazole oxazoline-based histamine H(3) receptor (H(3)R) inverse agonists

Celanire, S., Wijtmans, M., Christophe, B., Collart, P., de Esch, I. J. P., Dassesse, D., Delaunoy, C., Denonne, F., Durieu, V., Gelens, E., Gillard, M., Lallemand, B., Lamberty, Y., Lebon, F., Nicolas, J. M., Quere, L., Snip, E., Vanbellinghen, A., Van Houtvin, N., Verbois, V. & 4 othersTimmerman, H., Talaga, P., Leurs, R. & Provins, L., 2009, In : ChemMedChem. 4, 7, p. 1063-8

Research output: Contribution to JournalArticleAcademicpeer-review

Exploring a pocket for polycycloaliphatic groups in the CXCR3 receptor with the aid of a modular synthetic strategy.

Wijtmans, M., Verzijl, D., van Dam, C. M. E., Bosch, L., Smit, M. J., Leurs, R. & de Esch, I. J. P., 2009, In : Bioorganic and Medicinal Chemistry Letters. 19, p. 2252-7

Research output: Contribution to JournalArticleAcademicpeer-review

Identification of novel allosteric nonpeptidergic inhibitors of the human cytomegalovirus-encoded chemokine receptor US28

Vischer, H. F., Hulshof, J. W., Hulscher, ST., S.A., F., Verheij, V. J., Smit, M. J., de Esch, I. J. P. & Leurs, R., 2009, In : Bioorganic and Medicinal Chemistry.

Research output: Contribution to JournalArticleAcademicpeer-review

Major advances in the development of histamine H4 receptor ligands

Smits, R. A., Leurs, R. & de Esch, I. J. P., 2009, In : Drug Discovery Today. 14, 15-16, p. 745-53

Research output: Contribution to JournalArticleAcademicpeer-review