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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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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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 → 30/04/24
Project: Fundamental
Research output
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A Simple Model for the Pauli Repulsion with Possible Utility in QM, MM and Chemical Education
Peeters, J. & Vanommeslaeghe, K., 13 Aug 2024, In: Journal of Chemical Theory and Computation. 20, 15, p. 6728-6737 10 p.Research output: Contribution to journal › Article › peer-review
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Computational exploration of the conformational diversity and chiral recognition mechanism of polysaccharide-based chiral selectors
Ameli, F., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 7 Jul 2024.Research output: Unpublished contribution to conference › Poster
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A novel Adaptive Biasing Force (ABF) variant that combines conceptual simplicity with improved convergence when applied to condensed-phase biomolecular problems
Vanommeslaeghe, K., Peeters, J. & Tran, D. H., Aug 2023.Research output: Unpublished contribution to conference › Poster
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Computational study of the structure and conformational changes of Cystine/Glutamate Antiporter System xc- (Sxc-)
Tran, D. H., Huynh, M. H. & Vanommeslaeghe, K., Aug 2023.Research output: Unpublished contribution to conference › Poster
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Development of chiral descriptors for QSERR
Peeters, J., De Gauquier, P., Ameli, F., Mangelings, D., Vander Heyden, Y. & Vanommeslaeghe, K., Jul 2023.Research output: Unpublished contribution to conference › Poster
Datasets
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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
DOI: https://doi.org/10.5281/zenodo.14289039
Dataset
Activities
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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 Sep 2024 → 12 Sep 2024Activity: Talk or presentation › Talk or presentation at a conference
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Modelling the enantiorecognition of structurally diverse pharmaceuticals on O-substituted polysaccharide-based stationary phases
Pieter De Gauquier (Speaker), Jordy Peeters (Contributor), Kenno Vanommeslaeghe (Contributor), Yvan Vander Heyden (Contributor) & Debby Mangelings (Contributor)
27 Apr 2023 → 28 Apr 2023Activity: Talk or presentation › Talk or presentation at a conference
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Solvent-dependent conformational diversity of polysaccharide-based chiral selectors
Fardine Ameli (Speaker), Robbe Van de Velde (Contributor), Yvan Vander Heyden (Contributor), Debby Mangelings (Contributor) & Kenno Vanommeslaeghe (Contributor)
28 Apr 2023Activity: Talk or presentation › Talk or presentation at a conference
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Molecular dynamics study of the mechanism behind diversity in the effects of 5-HT2A modulation
Jordy Peeters (Speaker) & Kenno Vanommeslaeghe (Contributor)
Sep 2022Activity: Talk or presentation › Talk or presentation at a workshop/seminar
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A simple model for the short-range repulsion
Jordy Peeters (Speaker) & Kenno Vanommeslaeghe (Contributor)
Oct 2022Activity: 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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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