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Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering.
We present a combination of force field and ab initio molecular dynamics simulations together with neutron scattering experiments with isotopic substitution that aim at characterizing ion hydrationExpand
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Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations.
In the present study, we characterize the binding of divalent cations to insulin in aqueous salt solutions by means of capillary electrophoresis and molecular dynamics simulations. The results show aExpand
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Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations.
Magnesium and zinc dications possess the same charge and have an almost identical size, yet they behave very differently in aqueous solutions and play distinct biological roles. It is thus crucial toExpand
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Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study.
The oligomeric state of the storage form of human insulin in the pancreas, which may be affected by several endogenous components of β-cell storage granules such as arginine, is not known. Here, theExpand
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Les IChO, de retour en France !
Role of Hydration Shell in the Transesterification Reaction Catalyzed by Subtilisin Carlsberg in Hexane
Recent years have revealed that some enzymes retain their structure and functional activities in solvents other than their natural aqueous environment. This has lead to enhanced applications in theExpand
Interactions entre une biomolécule et son environnement : de la dynamique d'hydratation à la catalyse enzymatique
Biomolecules are immersed in an aqueous solvent, which plays a key role in a wide range of biochemical processes. In addition, the properties of water molecules in the hydration shell are perturbedExpand
Interplay between a biomolecule and its environment : from hydration dynamics to enzyme catalysis
Biomolecules are immersed in an aqueous solvent, which plays a key role in a wide range of biochemical processes. In addition, the properties of water molecules in the hydration shell are perturbedExpand
Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy.
In spite of the biological importance of the binding of Zn2+, Ca2+, and Mg2+ to the carboxylate group, cation-acetate binding affinities and binding modes remain actively debated. Here, we report theExpand