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We present a new development of the force-coupling method (FCM) to address the accurate simulation of a large number of interacting micro-swimmers. Our approach is based on the squirmer model, which we adapt to the FCM framework, resulting…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
The possibility to use sucrose solutions as medium for X-ray and neutron small-angle scattering experiments has been explored for dimyristoylphosphatidylcholine (DMPC) vesicles and mixed DMPC/C_(12)E_(8) aggregates. The influence of sucrose…
Glycerol-water mixtures were studied at molar concentrations ranging from $x_\text{gly} = 1$ (pure glycerol) to $x_\text{gly}=0.3$ using shear mechanical spectroscopy. We observed a low frequency mode in neat glycerol, similar to what is…
We use a recently proposed method [Berthier L.; Biroli G.; Bouchaud J.P.; Cipelletti L.; El Masri D.; L'Hote D.; Ladieu F.; Pierno M. Science 2005, 310, 1797.] to obtain an approximation to the 4-point dynamic correlation function from…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
Recent experiments and theoretical studies strongly indicate that water exhibits a liquid-liquid phase transition (LLPT) in the supercooled domain. An open question is how the LLPT of water can affect the properties of aqueous solutions.…
The small-angle X-ray and neutron scattering, time resolved X-ray small-angle and wide-angle diffraction coupled with differential scanning calorimetry have been applied to the investigation of unilamellar and multilamellar…
We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…
Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…
Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…
The molasses tail in dense hard core fluids is investigated by extensive event-driven molecular dynamics simulation through the orientational autocorrelation functions. Near the fluid-solid phase transition, there exist three regimes in the…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
We study a coupled Fokker-Planck--Navier-Stokes (FPNS) system modeling the dynamics of interacting particles suspended in a viscous incompressible fluid, where the coupling occurs through a locally averaged Brinkman drag force. Our main…
The stabilization of macromolecules is fundamental to developing biological formulations, such as vaccines and protein therapeutics. In this study, we employ coarse grained polymer models to investigate the impact of four sugars:…
Active suspensions encompass a wide range of complex fluids containing microscale energy-injecting particles, such as cells, bacteria or artificially powered active colloids. Because they are intrinsically non-equilibrium, active…
The influence of shape fluctuations on deformable thermosensitive microgels in aqueous solution is investigated by dynamic light scattering (DLS) and depolarized dynamic light scattering (DDLS). The systems under study consist of a solid…
1H spin-lattice relaxation experiments have been performed for water - Bovine Serum Al-bumin (BSA) mixtures including 20% wt and 40% wt of BSA. The experiments have been carried out in a frequency range encompassing three orders of…
Molecular simulations of the forced unfolding and refolding of biomolecules or molecular complexes allow to gain important kinetic, structural and thermodynamic information about the folding process and the underlying energy landscape. In…
Understanding the gypsum (CaSO4.2H2O) formation pathway from aqueous solution has been the subject of intensive research in the past years. This interest stems from the fact that gypsum appears to fall into a broader category of crystalline…