Ghent University Academic Bibliography

Journal Article
A1
open access

BrainPepPass : a framework based on supervised dimensionality reduction for predicting blood-brain barrier-penetrating peptides

Ewerton Cristhian Limade Oliveira, Hannah Hirmz (UGent) , Evelien Wynendaele (UGent) , Juliana Auzier Seixas Feio, Igor Matheus Moreira, Kauê Santana da Costa, Anderson H. Lima, Bart De Spiegeleer (UGent) and Claudomiro de Souza de Sales Júnior

(2024) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 64(7). p.2368-2382

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Journal Article
A1
open access

Capric acid and myristic acid permeability enhancers in curved liposome membranes

Samaneh Davoudi (UGent) , Koen Raemdonck (UGent) , Kevin Braeckmans (UGent) and An Ghysels (UGent)

(2023) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 63(21). p.6789-6806

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Journal Article
A1
open access

Nonbonded force field parameters from minimal basis iterative stockholder partitioning of the molecular electron density improve CB7 host-guest affinity predictions

Duván González, Luis Macaya, Carlos Castillo-Orellana, Toon Verstraelen (UGent) , Stefan Vogt-Geisse and Esteban Vöhringer-Martinez

(2022) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 62(17). p.4162-4174

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BBPpred : sequence-based prediction of blood-brain barrier peptides with feature representation learning and logistic regression

Ruyu Dai, Wei Zhang, Wending Tang, Evelien Wynendaele (UGent) , Qizhi Zhu, Yannan Bin, Bart De Spiegeleer (UGent) and Junfeng Xia

(2021) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 61(1). p.525-534

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Journal Article
A1
open access

ParAMS : Parameter optimization for Atomistic and Molecular Simulations

Leonid Maximowitsch Komissarov, Robert Rüger, Matti Hellström and Toon Verstraelen (UGent)

(2021) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 61(8). p.3737-3743

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Journal Article
A1
open access

Improving the silicon interactions of GFN-xTB

Leonid Maximowitsch Komissarov and Toon Verstraelen (UGent)

(2021) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 61(12). p.5931-5937

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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

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Convergence of atomic charges with the size of the enzymatic environment

Danny Vanpoucke (UGent) , J Olah, F De Proft, Veronique Van Speybroeck (UGent) and G Roos

(2015) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 55(3). p.564-571

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Modules identification in protein structures: the topological and geometrical solutions

Setareh Tasdighian (UGent) , Luisa Di Paola, Micol De Ruvo, Paola Paci, Daniele Santoni, Pasquale Palumbo, Giampiero Mei, Almerinda Di Venere and Alessandro Giuliani

(2014) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 54(1). p.159-168

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The generation of fullerenes

Gunnar Brinkmann (UGent) , Jan Goedgebeur (UGent) and Brendan D McKay

(2012) JOURNAL OF CHEMICAL INFORMATION AND MODELING. 52(11). p.2910-2918

Academic Bibliography

BrainPepPass : a framework based on supervised dimensionality reduction for predicting blood-brain barrier-penetrating peptides

Capric acid and myristic acid permeability enhancers in curved liposome membranes

Nonbonded force field parameters from minimal basis iterative stockholder partitioning of the molecular electron density improve CB7 host-guest affinity predictions

BBPpred : sequence-based prediction of blood-brain barrier peptides with feature representation learning and logistic regression

ParAMS : Parameter optimization for Atomistic and Molecular Simulations

Improving the silicon interactions of GFN-xTB

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

Convergence of atomic charges with the size of the enzymatic environment

Modules identification in protein structures: the topological and geometrical solutions

The generation of fullerenes

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