Ghent University Academic Bibliography

Your filters: cql: keyword exact "Molecular Dynamics"

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- Journal Article
- A1
- open access
The operando nature of isobutene adsorbed in Zeolite H‐SSZ‐13 unraveled by machine learning potentials beyond DFT accuracy

Massimo Bocus (UGent) , Sander Vandenhaute (UGent) and Veronique Van Speybroeck (UGent)

(2025) ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 64(1).
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- Journal Article
- A2
- open access
Computational modeling of the mobility, stability, and al positioning ability of cyclic cationic organic structure-directing agents in AEI Zeolite

Pau Ferri (UGent) , Pieter Cnudde (UGent) , Manuel Moliner, Veronique Van Speybroeck (UGent) and Mercedes Boronat

(2025) JACS AU. 5(3). p.1471-1481
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- PhD Thesis
Investigating protein flexibility using molecular dynamics simulations of α-1 acid glycoprotein and large-scale normal mode analysis of AlphaFold models

Bhawna Dixit (UGent)

(2025)
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The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions

Jenna Mancuso (UGent) and Veronique Van Speybroeck (UGent)

(2024) JOURNAL OF CATALYSIS. 429.
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- Journal Article
- A2
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Expanding the chitin oligosaccharide portfolio by engineering NodC chitin synthases in Escherichia coli

Chiara Guidi (UGent) , Xevi Biarnés, Antoni Planas and Marjan De Mey (UGent)

(2024) CURRENT RESEARCH IN BIOTECHNOLOGY. 8.
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Lectin-carbohydrate analysis by molecular dynamics : Parkia lectins case study

Kyria S. Nascimento, Vinicius Jose Da Silva Osterne (UGent) , Messias V. Oliveira, Jorge L. C. Domingos, Wandemberg P. Ferreira, Els Van Damme (UGent) , Benildo S. Cavada and Vanir R. Pinto-junior

(2024) ANAIS DA ACADEMIA BRASILEIRA DE CIENCIAS. 96(Suppl. 3).
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Investigation of the octahedral network structure in formamidinium lead bromide nanocrystals by low-dose scanning transmission electron microscopy

Nadine J. Schrenker, Tom Braeckevelt (UGent) , Annick De Backer, Nikolaos Livakas, Chu-Ping Yu, Thomas Friedrich, Maarten B. J. Roeffaers, Johan Hofkens, Johan Verbeeck, Liberato Manna, et al.

(2024) NANO LETTERS. 24(35). p.10936-10942
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- A1
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Conformational dynamics of α‐1 acid glycoprotein (AGP) in cancer : a comparative study of glycosylated and unglycosylated AGP

Bhawna Dixit (UGent) , Wim Vranken and An Ghysels (UGent)

(2024) PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS. 92(2). p.246-264
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Towards a multiscale rheological model of fresh cement paste : a population balance approach

Juan Pablo Gallo (UGent) , Karel Lesage (UGent) and Ingmar Nopens (UGent)

(2023) CHEMICAL ENGINEERING RESEARCH & DESIGN. 192. p.55-68
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Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations

Veronique Van Speybroeck (UGent) , Massimo Bocus (UGent) , Pieter Cnudde (UGent) and Louis Vanduyfhuys (UGent)

(2023) ACS CATALYSIS. 13(17). p.11455-11493

Academic Bibliography

The operando nature of isobutene adsorbed in Zeolite H‐SSZ‐13 unraveled by machine learning potentials beyond DFT accuracy

Computational modeling of the mobility, stability, and al positioning ability of cyclic cationic organic structure-directing agents in AEI Zeolite

Investigating protein flexibility using molecular dynamics simulations of α-1 acid glycoprotein and large-scale normal mode analysis of AlphaFold models

The nature of extraframework aluminum species and Brønsted acid site interactions under catalytic operating conditions

Expanding the chitin oligosaccharide portfolio by engineering NodC chitin synthases in Escherichia coli

Lectin-carbohydrate analysis by molecular dynamics : Parkia lectins case study

Investigation of the octahedral network structure in formamidinium lead bromide nanocrystals by low-dose scanning transmission electron microscopy

Conformational dynamics of α‐1 acid glycoprotein (AGP) in cancer : a comparative study of glycosylated and unglycosylated AGP

Towards a multiscale rheological model of fresh cement paste : a population balance approach

Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations

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