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 2010
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Collaborations and top research areas from the last five years
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HERC53: Seahorse platform: the Agilent Seahorse Flux Analyser with integrated normalization system
Massie, A. (Administrative Promotor), Stiens, J. (Co-Promotor), Van Ginderachter, J. (Co-Promotor), Vanommeslaeghe, K. (Co-Promotor), Vinken, M. (Co-Promotor), Menu, E. (Co-Promotor), Spits, C. (Co-Promotor) & Njemini, R. (Co-Promotor)
1/05/20 → 30/04/27
Project: Fundamental
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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. (Administrative Promotor), Vanommeslaeghe, K. (Co-Promotor) & Vander Heyden, Y. (Co-Promotor)
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. (Administrative Promotor), Stiens, J. (Co-Promotor), Van Ginderachter, J. (Co-Promotor), Vanommeslaeghe, K. (Co-Promotor), Vinken, M. (Co-Promotor), Menu, E. (Co-Promotor), Spits, C. (Co-Promotor) & Njemini, R. (Co-Promotor)
1/05/20 → 30/04/26
Project: Fundamental
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Solvent-Dependent Conformational Diversity of Polysaccharide-Based Chiral Selectors
Ameli, F., Van de Velde, R., Vander Heyden, Y., Mangelings, D. & Vanommeslaeghe, K., 9 Mar 2026, In: Journal of Chemical Information and Modeling. 66, 5, p. 2807-2819 13 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile3 Downloads (Pure) -
A novel replica exchange molecular dynamics variant for efficient conformational sampling and free energy calculations
Ameli, F., Vander Heyden, Y. (Contributor), Mangelings, D. (Contributor) & Vanommeslaeghe, K. (Contributor), 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 AccessFile3 Citations (Scopus)8 Downloads (Pure)
Datasets
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Solvent-dependent conformational diversity of polysaccharide-based chiral selectors
Ameli, F. (Creator), Van de Velde, R. (Creator), Vander Heyden, Y. (Creator), Mangelings, D. (Creator) & Vanommeslaeghe, K. (Creator), Zenodo, 2025
Dataset
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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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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
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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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Predicting enantioseparations on polysaccharide-based stationary phases using achiral and chiral molecular descriptors
De Gauquier, P. (Creator), Peeters, J. (Creator), Ameli, F. (Creator), Lipka, E. (Creator), Vanommeslaeghe, K. (Creator), Vander Heyden, Y. (Creator) & Mangelings, D. (Creator), Zenodo, 28 Aug 2025
Dataset
Activities
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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. (Speaker), Vander Heyden, Y. (Contributor), Mangelings, D. (Contributor) & Vanommeslaeghe, K. (Contributor)
15 Jun 2025 → 19 Jun 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
Ameli, F. (Speaker), Vander Heyden, Y. (Contributor), Mangelings, D. (Contributor) & Vanommeslaeghe, K. (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
Mangelings, D. (Speaker), De Gauquier, P. (Contributor), Peeters, J. (Contributor), Ameli, F. (Contributor), Vander Heyden, Y. (Speaker) & Vanommeslaeghe, K. (Contributor)
15 Jun 2025 → 19 Jun 2025Activity: Talk or presentation › Talk or presentation at a conference
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Development of QSERR models for predicting retention, enantioseparation and elution sequence of enantiomers on polysaccharide-based stationary phases
De Gauquier, P. (Speaker), Peeters, J. (Contributor), Ameli, F. (Contributor), Vanommeslaeghe, K. (Contributor), Vander Heyden, Y. (Contributor) & Mangelings, D. (Contributor)
31 Mar 2025 → 1 Apr 2025Activity: Talk or presentation › Talk or presentation at a conference
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Pharmaceutical and Pharmacological Sciences (Organisational unit)
Peeters, J. (Speaker), Vanommeslaeghe, K. (Supervisor), Massie, A. (Chair), De Vleeschouwer, F. (Jury), De Winter, H. (Jury), Verstraelen, T. (Jury) & Vorobieva, A. A. (Jury)
22 Dec 2025Activity: Membership › Member of PhD committee
Thesis
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Chiral separations on macrocyclic antibiotic-based chiral stationary phases: Comparison and modelling of the retention/separation
Bashir, S. ((PhD) Student), Mangelings, D. (Promotor), Vander Heyden, Y. (Promotor) & Vanommeslaeghe, K. (Promotor), De Gauquier, P. (Co-promotor), 2022Student thesis: Master's Thesis
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Modelling the retention and separation of structurally diverse chiral pharmaceuticals on polysaccharide chiral stationary phases
Daenen, L. ((PhD) Student), Vander Heyden, Y. (Promotor), Mangelings, D. (Promotor) & Vanommeslaeghe, K. (Promotor), De Gauquier, P. (Advisor), 2023Student thesis: Master's Thesis
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Molecular simulation study of the activation mechanism of the lisuride-bound 5-HT2A Receptor
Emmerechts, S. ((PhD) Student) & Vanommeslaeghe, K. (Promotor), Peeters, J. (Advisor), 2025Student thesis: Master's Thesis
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Synthese en moleculaire modelleringsstudie van een TSA analoog als potentiële Histon Deacetylase inhibitor
Vanommeslaeghe, K. ((PhD) Student) & Tourwe, D. (Promotor), Tourwe, D. (Promotor), 2000Student thesis: Master's Thesis