Consistent Picture of Phosphate-Divalent Cation Binding from Models with Implicit and Explicit Electronic Polarization

Autor: Julie Puyo-Fourtine, Marie Juillé, Jérôme Hénin, Carine Clavaguéra, Elise Duboué-Dijon

Publikováno v: The journal of physical chemistry. B. 126(22)

The binding of divalent cations to the ubiquitous phosphate group is essential for a number of key biological processes, such as DNA compaction, RNA folding, or interactions of some proteins with membranes. Yet, probing their binding sites, modes, an

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::af9c961898b27f2213772fc800d8f983
https://pubmed.ncbi.nlm.nih.gov/35608554

Publisher's Note: 'Building intuition for binding free energy calculations: Bound state definition, restraints, and symmetry' [J. Chem. Phys. 154, 204101 (2021)]

Autor: Elise Duboué-Dijon, Jérôme Hénin

Publikováno v: The Journal of chemical physics. 154(22)

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ff828c491129ff83ecb9ec7985a3145d
https://pubmed.ncbi.nlm.nih.gov/34241173

Binding of Biologically Relevant Divalent Cations to Aqueous Carboxylates: Molecular Simulations Guided by Raman Spectroscopy

Autor: Denilson Mendes de Oliveira, Samual R. Zukowski, Vladimir Palivec, Jérôme Hénin, Hector Martinez-Seara, Dor Ben-Amotz, Pavel Jungwirth, Elise Duboué-Dijon

In spite of the biological importance of the binding of Zn2+, Ca2+, and Mg2+ to carboxylate anions, previous experimental and computational studies have reached conflicting conclusions regarding the corresponding binding affinities. Here, we report t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a0914063975da42dc4070f81c2c18de3
https://doi.org/10.26434/chemrxiv.12320486.v1

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

Autor: Philip E. Mason, Pavel Jungwirth, Elise Duboué-Dijon

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2019, pp.3254-3259. ⟨10.1021/acs.jpclett.9b01309⟩

The molecular structure and strength of a model salt bridge between a guanidinium cation as the charged side chain group of arginine and the carboxylic group of acetate in an aqueous solutions is characterized by a combination of neutron diffraction

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b184604a94c92d45ce82f92b5f1bad3c
https://hal.archives-ouvertes.fr/hal-02151287

Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

Autor: Pavel Jungwirth, Tim Ganderton, Vladimír Palivec, Cristina M. Viola, Elise Duboué-Dijon, Tomáš Křížek, Andrzej M. Brzozowski, Kryštof Březina, Jiří Jiráček

Publikováno v: Journal of Physical Chemistry B
Journal of Physical Chemistry B, American Chemical Society, 2018, 122 (44), pp.10069-10076. ⟨10.1021/acs.jpcb.8b06557⟩

The oligomeric state of the storage form of human insulin in pancreas, which may be affected by several endogenous components of beta-cells storage granules such as arginine, is not known. Here, the effect of arginine on insulin oligomerisation is in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c6431cb1d44fe99426d1441ee43461fd
https://pubmed.ncbi.nlm.nih.gov/30153414