Ghent University Academic Bibliography

Show Sort by

Your filters: cql: keyword exact "FORCE-FIELD"

Add to list
- Journal Article
- A1
- open access
Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Chiara Caratelli (UGent) , Julianna Hajek (UGent) , Sven Rogge (UGent) , Steven Vandenbrande (UGent) , Evert Jan Meijer, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) CHEMPHYSCHEM. 19(4). p.420-429
Add to list
- Journal Article
- A1
- open access
Ab initio evaluation of Henry coefficients using importance sampling

Steven Vandenbrande (UGent) , Michel Waroquier (UGent) , Veronique Van Speybroeck (UGent) and Toon Verstraelen (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(12). p.6359-6369
Add to list
- Journal Article
- A1
- open access
Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Ruben Demuynck (UGent) , Jelle Wieme (UGent) , Sven Rogge (UGent) , Karen Dedecker (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 14(11). p.5511-5526
Add to list
- Journal Article
- A1
- open access
Hydration free energies in the FreeSolv database calculated with polarized iterative Hirshfeld charges

Maximiliano Riquelme, Alejandro Lara, David L Mobley, Toon Verstraelen (UGent) , Adelio R Matamala and Esteban Vöhringer-Martinez

(2018) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 58(9). p.1779-1797
Add to list
Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

Anastasiia Maslechko, Toon Verstraelen (UGent) , Titus van Erp (UGent) and Enrico Riccardi

(2018) PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 20(31). p.20678-20687
Add to list
- Journal Article
- A1
- open access
Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Ruben Demuynck (UGent) , Sven Rogge (UGent) , Louis Vanduyfhuys (UGent) , Jelle Wieme (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2017) JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 13(12). p.5861-5873
Add to list
- Journal Article
- A1
- open access
Virtual screening for inhibitors of the human TSLP:TSLPR interaction

Dries Van Rompaey, Kenneth Verstraete (UGent) , Frank Peelman (UGent) , Savvas Savvides (UGent) , Koen Augustyns, Pieter Van Der Veken and Hans De Winter

(2017) SCIENTIFIC REPORTS. 7.
Add to list
- Journal Article
- A1
- open access
Bulk heterojunction morphologies with atomistic resolution from coarse-grain solvent evaporation simulations

Riccardo Alessandri, Jaakko J Uusitalo, Alex H de Vries, Remco Havenith (UGent) and Siewert J Marrink

(2017) JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 139(10). p.3697-3705
Add to list
- Journal Article
- A1
- open access
Amaranthin-like proteins with aerolysin domains in plants

Liuyi Dang (UGent) , Pierre Rougé and Els Van Damme (UGent)

(2017) FRONTIERS IN PLANT SCIENCE. 8.
Add to list
Genome-wide screening of Oryza sativa ssp. japonica and indica reveals a complex family of proteins with ribosome-inactivating protein domains

Pieter Wytynck (UGent) , Pierre Rougé and Els Van Damme (UGent)

(2017) PHYTOCHEMISTRY. 143. p.87-97

← Previous

Academic Bibliography

Influence of a confined methanol solvent on the reactivity of active sites in UiO-66

Ab initio evaluation of Henry coefficients using importance sampling

Protocol for identifying accurate collective variables in enhanced molecular dynamics simulations for the description of structural transformations in flexible metal-organic frameworks

Hydration free energies in the FreeSolv database calculated with polarized iterative Hirshfeld charges

Multiscale partial charge estimation on graphene for neutral, doped and charged flakes

Efficient construction of free energy profiles of breathing metal–organic frameworks using advanced molecular dynamics simulations

Virtual screening for inhibitors of the human TSLP:TSLPR interaction

Bulk heterojunction morphologies with atomistic resolution from coarse-grain solvent evaporation simulations

Amaranthin-like proteins with aerolysin domains in plants

Genome-wide screening of Oryza sativa ssp. japonica and indica reveals a complex family of proteins with ribosome-inactivating protein domains

Contents

Support

Contact