Ghent University Academic Bibliography

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Absolute configuration and biological profile of pyrazoline enantiomers as MAO inhibitory activity

Umut Salgin Goksen, Sevgi Sarigul, Patrick Bultinck (UGent) , Wouter Herrebout, Ilknur Dogan, Kemal Yelekci, Gulberk Ucar and Nesrin Gokhan Kelekci

(2019) CHIRALITY. 31(1). p.21-33
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Distinct dopamine D2 receptor antagonists differentially impact D2 receptor oligomerization

Elise Wouters (UGent) , Adrián Ricarte Marín, James Andrew Rupert Dalton, Jesús Giraldo and Christophe Stove (UGent)

(2019) INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 20(7).
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Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

Sven Rogge (UGent) , Ruben Goeminne (UGent) , Ruben Demuynck (UGent) , Juan José Gutiérrez Sevillano (UGent) , Steven Vandenbrande (UGent) , Louis Vanduyfhuys (UGent) , Michel Waroquier (UGent) , Toon Verstraelen (UGent) and Veronique Van Speybroeck (UGent)

(2019) ADVANCED THEORY AND SIMULATIONS. 2(4).
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On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Aran Lamaire (UGent) , Jelle Wieme (UGent) , Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2019) JOURNAL OF CHEMICAL PHYSICS. 150(9).
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Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Louis Vanduyfhuys (UGent) and Veronique Van Speybroeck (UGent)

(2019) Communications Physics. 2.
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Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Sven Rogge (UGent) , Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2019) NATURE COMMUNICATIONS. 10.
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Passive membrane transport of lignin-related compounds

Josh V. Vermaas, Richard A. Dixon, Fang Chen, Shawn D. Mansfield, Wout Boerjan (UGent) , John Ralph, Michael F. Crowley and Gregg T. Beckham

(2019) PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 116(46). p.23117-23123
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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
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Thermodynamic insight into stimuli-responsive behavior of soft porous crystals

Louis Vanduyfhuys (UGent) , Sven Rogge (UGent) , Jelle Wieme (UGent) , Steven Vandenbrande (UGent) , Guillaume Maurin, Michel Waroquier (UGent) and Veronique Van Speybroeck (UGent)

(2018) NATURE COMMUNICATIONS. 9(1).
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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
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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
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Bradyrhizobium lipid A : immunological properties and molecular basis of its binding to the myeloid differentiation protein-2/toll-like receptor 4 complex

Luigi Lembo-Fazio, Jean-Marc Billod, Flaviana Di Lorenzo, Ida Paciello, Mateusz Pallach, Sara Vaz-Francisco, Aurora Holgado Munoz (UGent) , Rudi Beyaert (UGent) , Manuel Fresno, Atsushi Shimoyama, et al.

(2018) FRONTIERS IN IMMUNOLOGY. 9.
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Differences in antigenic sites and other functional regions between genotype A and G mumps virus surface proteins

Sigrid Gouma, Tessa Vermeire (UGent) , Steven Van Gucht, Lennart Martens (UGent) , Veronik Hutse, Jeroen Cremer, Paul A Rota, Geert Leroux-Roels (UGent) , Marion Koopmans, Rob van Binnendijk, et al.

(2018) SCIENTIFIC REPORTS. 8.
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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
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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
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Amaranthin-like proteins with aerolysin domains in plants

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

(2017) FRONTIERS IN PLANT SCIENCE. 8.
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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
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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
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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.
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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

Academic Bibliography

Absolute configuration and biological profile of pyrazoline enantiomers as MAO inhibitory activity

Distinct dopamine D2 receptor antagonists differentially impact D2 receptor oligomerization

Modeling gas adsorption in flexible metal-organic frameworks via hybrid Monte Carlo/molecular dynamics schemes

On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5

Unraveling the thermodynamic conditions for negative gas adsorption in soft porous crystals

Unraveling the thermodynamic criteria for size-dependent spontaneous phase separation in soft porous crystals

Passive membrane transport of lignin-related compounds

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

Thermodynamic insight into stimuli-responsive behavior of soft porous crystals

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

Bradyrhizobium lipid A : immunological properties and molecular basis of its binding to the myeloid differentiation protein-2/toll-like receptor 4 complex

Differences in antigenic sites and other functional regions between genotype A and G mumps virus surface proteins

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

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

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

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