Study and Computational Modeling of Fatty Acid Effects on Drug Solubility in Lipid-Based Systems

Authors: Wyttenbach, Nicole, Niederquell, Andreas, Ectors, Philipp, Kuentz, Martin

Source: Journal of pharmaceutical sciences. 111(6):1728-1738

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A group of cationic amphiphilic drugs activates MRGPRX2 and induces scratching behavior in mice

Authors: Wolf, Katharina, Kühn, Helen, Boehm, Felicitas, Gebhardt, Lisa, Glaudo, Markus, Agelopoulos, Konstantin, Ständer, Sonja, Ectors, Philipp, Zahn, Dirk, Riedel, Yvonne K., Thimm, Dominik, Müller, Christa E., Kretschmann, Sascha, Kremer, Anita N., Chien, Daphne, Limjunyawong, Nathachit, Peng, Qi, Dong, Xinzhong, Kolkhir, Pavel, Scheffel, Jörg, Søgaard, Mia Lykke, Weigmann, Benno, Neurath, Markus F., Hawro, Tomasz, Metz, Martin, Fischer, Michael J.M., Kremer, Andreas E.

Source: In The Journal of Allergy and Clinical Immunology August 2021 148(2):506-522

Robust and efficient reranking in crystal structure prediction: a data driven method for real-life molecules.

Authors: Anelli, Andrea, Dietrich, Hanno, Ectors, Philipp, Stowasser, Frank, Bereau, Tristan, Neumann, Marcus, van den Ende, Joost

Source: CrystEngComm; 11/7/2024, Vol. 26 Issue 41, p5845-5849, 5p

Subject Terms: CRYSTAL structure, MACHINE learning, MOLECULES, CRYSTALS, FORECASTING

A new polymorph (IV) of benzamide: Structural characterization and mechanism of the I ↔ IV phase transition

Authors: Benoit, David M., Ectors, Philipp, Duchstein, Patrick, Breu, Josef, Zahn, Dirk

Source: In Chemical Physics Letters 6 October 2011 514(4-6):274-277

Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives

Authors: Ectors, Philipp, Zahn, Dirk

Source: Journal of molecular modeling. 25(4)

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Structure and interactions in benzamide molecular crystals

Authors: Ectors, Philipp, Ectors, Dominique, Zahn, Dirk

Source: Molecular simulation. 39(13):1079-1083

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Chapter Thirteen - Molecular simulations of crystal growth: From understanding to tailoring

Authors: Duchstein, Patrick, Ectors, Philipp, Zahn, Dirk ^*

Source: In Advances in Inorganic Chemistry 2019 73:507-529

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From oligomers towards a racemic crystal: molecular simulation of dl-norleucine crystal nucleation from solution.

Authors: Ectors, Philipp¹, Duchstein, Patrick¹, Zahn, Dirk¹

Source: CrystEngComm. 9/28/2015, Vol. 17 Issue 36, p6884-6889. 6p.

Subject Terms: *MOLECULAR crystals, *COMPUTER simulation, *NORLEUCINE, *NUCLEATION, *PHYSICAL & theoretical chemistry

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Nucleation Mechanismsof a Polymorphic Molecular Crystal:Solvent-Dependent Structural Evolution of Benzamide Aggregates.

Authors: Ectors, Philipp, Duchstein, Patrick, Zahn, Dirk

Source: Crystal Growth & Design; Jun2014, Vol. 14 Issue 6, p2972-2976, 5p

Thermoanalytical Evidenceof Metastable MolecularDefects in Form I of Benzamide.

Authors: Butterhof, Christian, Martin, Thomas, Ectors, Philipp, Zahn, Dirk, Niemietz, Paul, Senker, Jürgen, Näther, Christian, Breu, Josef

Source: Crystal Growth & Design; Nov2012, Vol. 12 Issue 11, p5365-5372, 8p