Ghent University Academic Bibliography

Your filters: cql: keyword exact "molecular dynamics"

Add to list
- 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)
Add to list
- 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).
Add to list
- 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
Add to list
- Journal Article
- A1
- open access
Increasing the phase stability of CsPbI3 nanocrystals by Zn2+ and Cd2+ addition : synergy of transmission electron microscopy and molecular dynamics

Irina Skvortsova, Tom Braeckevelt (UGent) , Annick De Backer, Nadine Schrenker, Bapi Pradhan, Johan Hofkens, Sandra Van Aert, Veronique Van Speybroeck (UGent) and Sara Bals

(2025) ACS NANO. 19(18). p.17698-17708
Add to list
- PhD Thesis
Model-informed training data curation for reactive all-atom potentials

Loïc Dumortier (UGent)

(2025)
Add to list
- PhD Thesis
A molecular dance : deciphering the dynamic mechanisms of GDP-sugar epimerases

Carlos Alvarez Quispe (UGent)

(2025)
Add to list
- Journal Article
- A1
Molecular dynamics studies of the structural and transport properties of CaO-Al2O3-SiO2 melts : comparing the accuracy of the empirical force fields

Héléna Verbeeck, Inge Bellemans (UGent) , Dirk Lamoen and Nele Moelans

(2025) COMPUTATIONAL MATERIALS SCIENCE. 259.
Add to list
- Journal Article
- A1
- open access
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).
Add to list
- Journal Article
- A2
- open access
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.
Add to list
- Journal Article
- A1
- open access
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
Add to list
- Journal Article
- A1
- open access
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
Add to list
- Journal Article
- A1
- open access
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.
Add to list
- Journal Article
- A1
- open access
Towards a multiscale rheological model of fresh cement paste : a population balance approach

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

(2023) CHEMICAL ENGINEERING RESEARCH & DESIGN. 192. p.55-68
Add to list
- Journal Article
- A1
- open access
Elucidating the impact of chemical variability on the nano-structure of Fe-rich slags

Christina Siakati, Jelle Vekeman (UGent) , Frederik Tielens, David Seveno and Yiannis Pontikes

(2023) JOURNAL OF NON-CRYSTALLINE SOLIDS. 618.
Add to list
- Journal Article
- A1
- open access
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
Add to list
- Journal Article
- A2
- open access
Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

Massimo Bocus (UGent) , Louis Vanduyfhuys (UGent) , Frank De Proft, Bert M. Weckhuysen and Veronique Van Speybroeck (UGent)

(2022) JACS AU. 2(2). p.502-514
Add to list
- Journal Article
- A1
In depth analysis on the carbohydrate-binding properties of a vasorelaxant lectin from Dioclea lasiophylla Mart Ex. Benth seeds

Benildo Sousa Cavada, Vanir Reis Pinto-Junior, Vinicius Jose Da Silva Osterne (UGent) , Messias Vital Oliveira, Ivanice Bezerra Silva, Eva Pollyanna Peixe Laranjeira, Alana Freitas Pires, Jorge Luiz Coelho Domingos, Wandemberg Paiva Ferreira, Jeanlex Soares Sousa, et al.

(2022) JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS. 40(15). p.6817-6830
Add to list
- Conference Paper
- C3
- open access
Dissecting the conformational dynamics of α-1 acid glycoprotein (AGP) in cancer : a comparative study of glycosylated and un glycosylated AGP mutants

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

(2022) OncoPoint Symposium, 8th, Abstracts.
Add to list
- Journal Article
- A1
- open access
Stable amorphous solid dispersion of flubendazole with high loading via electrospinning

Jana Becelaere, Elias Van Den Broeck (UGent) , Ella Schoolaert (UGent) , Valérie Vanhoorne (UGent) , Joachim Van Guyse, Maarten Vergaelen (UGent) , Sander Borgmans (UGent) , Karolien Creemers, Veronique Van Speybroeck (UGent) , Chris Vervaet (UGent) , et al.

(2022) JOURNAL OF CONTROLLED RELEASE. 351. p.123-136
Add to list
- Journal Article
- A1
- open access
Dual nature of human ACE2 glycosylation in binding to SARS-CoV-2 spike

Ahmadreza Mehdipour (UGent) and Gerhard Hummer

(2021) PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 118(19).

Academic Bibliography

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

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

Increasing the phase stability of CsPbI3 nanocrystals by Zn2+ and Cd2+ addition : synergy of transmission electron microscopy and molecular dynamics

Model-informed training data curation for reactive all-atom potentials

A molecular dance : deciphering the dynamic mechanisms of GDP-sugar epimerases

Molecular dynamics studies of the structural and transport properties of CaO-Al2O3-SiO2 melts : comparing the accuracy of the empirical force fields

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

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

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

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

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

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

Elucidating the impact of chemical variability on the nano-structure of Fe-rich slags

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

Mechanistic characterization of zeolite-catalyzed aromatic electrophilic substitution at realistic operating conditions

In depth analysis on the carbohydrate-binding properties of a vasorelaxant lectin from Dioclea lasiophylla Mart Ex. Benth seeds

Dissecting the conformational dynamics of α-1 acid glycoprotein (AGP) in cancer : a comparative study of glycosylated and un glycosylated AGP mutants

Stable amorphous solid dispersion of flubendazole with high loading via electrospinning

Dual nature of human ACE2 glycosylation in binding to SARS-CoV-2 spike

Contents

Support

Contact