Projects per year
Personal profile
Expertise
My general research goal is to develop methods for molecular simulations / Computer Aided Drug Design (CADD), and apply such methods in drug design projects in collaboration with experimentalists. I am particularly interested in energy functions and ad-hoc force fields for unusual chemical motifs. I have been involved in diverse facets of method development in both target-based and ligand-based CADD and can work on a variety of methods depending on the requirements of my collaborations.
External positions
Research Specialist
1 Jan 2011 → 20 Aug 2015
Postdoctoral Fellow, University of Maryland School of Pharmacy
1 Nov 2006 → 31 Dec 2009
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Dive into the research topics where Kenno Vanommeslaeghe is active. These topic labels come from the works of this person. Together they form a unique fingerprint.
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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FWOAL1041: Combination of Molecular Dynamics and Quantitative Structure Enantioselective Relationships (QSER) models to elucidate enantiorecognition mechanisms on polysaccharide and antibiotic based chiral selectors
Mangelings, D., Vanommeslaeghe, K. & Vander Heyden, Y.
1/01/22 → 31/12/25
Project: Fundamental
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OZR3565: Seahorse platform: the Agilent Seahorse Flux Analyser with integrated normalization system
Massie, A., Stiens, J., Van Ginderachter, J., Vanommeslaeghe, K., Vinken, M., Menu, E., Spits, C. & Njemini, R.
1/05/20 → 30/04/26
Project: Fundamental
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HERC53: Seahorse platform: the Agilent Seahorse Flux Analyser with integrated normalization system
Massie, A., Stiens, J., Van Ginderachter, J., Vanommeslaeghe, K., Vinken, M., Menu, E., Spits, C. & Njemini, R.
1/05/20 → 30/04/24
Project: Fundamental
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A novel replica exchange molecular dynamics variant for efficient conformational sampling and free energy calculations
Ameli, F., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 15 Sept 2025.Research output: Unpublished contribution to conference › Poster
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Chiral chromatography on polysaccharide-based chiral selectors: exploration of their conformational diversity and chiral recognition mechanisms using computational methods
Ameli, F., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 15 Jun 2025.Research output: Unpublished contribution to conference › Poster
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Collagen as a stress test and a tool for improvement of glycine and proline conformations in biomolecular force fields
Vanommeslaeghe, K., 19 Aug 2025, In: Biophysical journal. 124, 16, p. 2566-2568 3 p.Research output: Contribution to journal › Article › peer-review
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Development of Ensemble Steric and Electrostatic Chirality (ESEC) descriptors for modelling chromatographic enantioseparations
Peeters, J., De Gauquier, P., Ameli, F., Heyden, Y. V., Mangelings, D. & Vanommeslaeghe, K., 17 Oct 2025, In: PLOS ONE. 20, 10, 24 p., e0333635.Research output: Contribution to journal › Article › peer-review
Open AccessFile1 Citation (Scopus)2 Downloads (Pure) -
Molecular dynamics study of differential effects of serotonin-2A-receptor (5-HT2AR) modulators
Peeters, J., De Bundel, D. & Vanommeslaeghe, K., Sept 2025, In: PLoS Computational Biology. 21, 9, 22 p., e1013000.Research output: Contribution to journal › Article › peer-review
Open Access
Datasets
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A Simple Model for the Pauli Repulsion with Possible Utility in QM, MM and Chemical Education
Peeters, J. (Creator) & Vanommeslaeghe, K. (Creator), Zenodo, 2025
Dataset
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Modelling the enantiorecognition of structurally diverse pharmaceuticals on O-substituted polysaccharide-based stationary phases
De Gauquier, P. (Creator), Peeters, J. (Creator), Vanommeslaeghe, K. (Creator), Vander Heyden, Y. (Creator) & Mangelings, D. (Creator), Zenodo, 2024
Dataset
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Molecular dynamics study of differential effects of serotonin-2A-receptor (5-HT2AR) modulators
Peeters, J. (Creator), De Bundel, D. (Creator) & Vanommeslaeghe, K. (Supervisor), Zenodo, Jun 2025
Dataset
Activities
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Development of QSERR models for predicting retention, enantioseparation and elution sequence of enantiomers on polysaccharide-based stationary phases
Pieter De Gauquier (Speaker), Jordy Peeters (Contributor), Fardine Ameli (Contributor), Kenno Vanommeslaeghe (Contributor), Yvan Vander Heyden (Contributor) & Debby Mangelings (Contributor)
31 Mar 2025 → 1 Apr 2025Activity: Talk or presentation › Talk or presentation at a conference
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Chiral separations on polysaccharide-based chiral selectors: exploring their conformational diversity and chiral recognition mechanisms using computational methods
Fardine Ameli (Speaker), Yvan Vander Heyden (Contributor), Debby Mangelings (Contributor) & Kenno Vanommeslaeghe (Contributor)
31 Mar 2025 → 1 Apr 2025Activity: Talk or presentation › Talk or presentation at a conference
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Development of quantitative structure enantioselectivity retention relationships to predict enantioseparations on polysaccharide-based chiral stationary phases
Debby Mangelings (Speaker), Pieter De Gauquier (Contributor), Jordy Peeters (Contributor), Fardine Ameli (Contributor), Yvan Vander Heyden (Speaker) & Kenno Vanommeslaeghe (Contributor)
15 Jun 2025 → 19 Jun 2025Activity: Talk or presentation › Talk or presentation at a conference
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Chiral chromatography on polysaccharide-based chiral selectors: exploration of their conformational diversity and chiral recognition mechanisms using computational methods
Fardine Ameli (Speaker), Yvan Vander Heyden (Contributor), Debby Mangelings (Contributor) & Kenno Vanommeslaeghe (Contributor)
15 Jun 2025 → 19 Jun 2025Activity: Talk or presentation › Talk or presentation at a conference
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Retention and enantioselectivity modelling of structurally diverse pharmaceuticals analyzed on polysaccharide-based stationary phases
Pieter De Gauquier (Speaker), Jordy Peeters (Contributor), Fardine Ameli (Contributor), Kenno Vanommeslaeghe (Contributor), Yvan Vander Heyden (Contributor) & Debby Mangelings (Contributor)
9 Sept 2024 → 12 Sept 2024Activity: Talk or presentation › Talk or presentation at a conference
Thesis
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Chiral separations on macrocyclic antibiotic-based chiral stationary phases: Comparison and modelling of the retention/separation
Author: Bashir, S., Mangelings, D., Vander Heyden, Y. & Vanommeslaeghe, K., 2022Supervisor: De Gauquier, P. (Co-promotor)
Student thesis: Master's Thesis
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Modelling the retention and separation of structurally diverse chiral pharmaceuticals on polysaccharide chiral stationary phases
Author: Daenen, L., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 2023Supervisor: De Gauquier, P. (Advisor)
Student thesis: Master's Thesis
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Molecular simulation study of the activation mechanism of the lisuride-bound 5-HT2A Receptor
Author: Emmerechts, S. & Vanommeslaeghe, K., 2025Supervisor: Peeters, J. (Advisor)
Student thesis: Master's Thesis
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Synthese en moleculaire modelleringsstudie van een TSA analoog als potentiële Histon Deacetylase inhibitor
Author: Vanommeslaeghe, K. & Tourwe, D., 2000Supervisor: Tourwe, D. (Promotor)
Student thesis: Master's Thesis