Roland R. Netz
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View article: Analysis and simulation of generalized Langevin equations with non-Gaussian orthogonal forces
Analysis and simulation of generalized Langevin equations with non-Gaussian orthogonal forces Open
The generalized Langevin equation (GLE) is a useful framework for analyzing and modeling the dynamics of many-body systems in terms of low-dimensional reaction coordinates, where the specific form of the GLE depends on the choice of projec…
View article: Charge‐Driven Self‐Assembly of Cholesterol Surfactants into Biofunctional Nanodiscs with Antiviral Activity
Charge‐Driven Self‐Assembly of Cholesterol Surfactants into Biofunctional Nanodiscs with Antiviral Activity Open
Self‐assembly of lipid structures derived from amphiphilic molecules plays a crucial role in the development of biomimetic systems. Here we report a modular synthetic strategy for developing cholesteryl‐oligo‐glycerol‐based surfactants wit…
View article: The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics
The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics Open
Coarse-graining complex molecular systems to lower-dimensional reaction coordinates is a powerful approach for capturing their effective dynamics. The generalized Langevin equation (GLE) provides an exact framework for modeling coarse-grai…
View article: How lipids suppress cavitation in biological fluids
How lipids suppress cavitation in biological fluids Open
We find that lipids readily adsorb onto hydrophobic surfaces, conform to nanoscale features, and eliminate bubble-hosting cavities. This passivation shifts the cavitation-limiting step from nanobubble expansion at defects to rupture of lip…
View article: Subnanometer Interfacial Hydrodynamics: Spatially Resolved Viscosity and Surface Friction
Subnanometer Interfacial Hydrodynamics: Spatially Resolved Viscosity and Surface Friction Open
For an accurate description of nanofluidic systems, it is crucial to account for the transport properties of liquids at surfaces on subnanometer scales, where the finite range of surface-liquid interactions implies both spatially extended …
View article: Non-Markovian Linear Vibrational Absorption Spectroscopy for Nonharmonic Bond Potentials: A Perturbative Approach
Non-Markovian Linear Vibrational Absorption Spectroscopy for Nonharmonic Bond Potentials: A Perturbative Approach Open
The dynamic coupling of a vibrating molecular bond to its responsive liquid environment can be described by non-Markovian friction in the framework of the generalized Langevin equation (GLE) and gives rise to line shifts as well as homogen…
View article: Subdiffusion from competition between multi-exponential friction memory and energy barriers
Subdiffusion from competition between multi-exponential friction memory and energy barriers Open
Subdiffusion is a hallmark of complex systems, ranging from protein folding to transport in viscoelastic media. However, despite its pervasiveness, the mechanistic origins of subdiffusion remain contested. Here, we analyze both Markovian a…
View article: Sub-Nanometer Interfacial Hydrodynamics: The Interplay of Interfacial Viscosity and Surface Friction
Sub-Nanometer Interfacial Hydrodynamics: The Interplay of Interfacial Viscosity and Surface Friction Open
For an accurate description of nanofluidic systems, it is crucial to account for the transport properties of liquids at surfaces on sub-nanometer scales, where classical hydrodynamics fails due to the finite range of surface-liquid interac…
View article: Polysialosides Outperform Sulfated Analogs for Binding with SARS‐CoV‐2
Polysialosides Outperform Sulfated Analogs for Binding with SARS‐CoV‐2 Open
Both polysialosides and polysulfates are known to interact with the receptor binding domain (RBD) of the SARS‐CoV‐2 spike protein. However, a comprehensive site by site analysis of their binding affinities and potential synergistic antivir…
View article: Prediction of weather and financial time-series data via a Hamiltonian-based filter-projection approach
Prediction of weather and financial time-series data via a Hamiltonian-based filter-projection approach Open
View article: Rapid state-recrossing kinetics and slow escape kinetics in non-Markovian systems
Rapid state-recrossing kinetics and slow escape kinetics in non-Markovian systems Open
Barrier-crossing processes are often described using Markovian models, where reaction rates are quantified by mean first-passage times (MFPTs), barrier-escape times, or state-correlation functions. However, for systems exhibiting non-Marko…
View article: Subdiffusion from competition between multi-exponential friction memory and energy barriers
Subdiffusion from competition between multi-exponential friction memory and energy barriers Open
Subdiffusion is a hallmark of complex systems, ranging from protein folding to transport in viscoelastic media. However, despite its pervasiveness, the mechanistic origins of subdiffusion remain contested. Here, we analyze both Markovian a…
View article: Counterion-release versus dielectric entropy: insights from the Gouy-Chapman model for a uniformly charged plate
Counterion-release versus dielectric entropy: insights from the Gouy-Chapman model for a uniformly charged plate Open
We investigate temperature-dependent electrostatics at a charged plate in electrolyte solution using the Gouy-Chapman model including the dependence of the dielectric constant $$\varvec{\epsilon (T)}$$ on temperature. We consider the…
View article: Beyond the Electric Dipole Approximation: Electric and Magnetic Multipole Contributions Reveal Biaxial Water Structure from SFG Spectra at the Air-Water Interface
Beyond the Electric Dipole Approximation: Electric and Magnetic Multipole Contributions Reveal Biaxial Water Structure from SFG Spectra at the Air-Water Interface Open
The interpretation of sum-frequency generation (SFG) spectra has been severely limited by the absence of quantitative theoretical predictions of higher-order multipole contributions. The previously unknown magnetic dipole and electric quad…
View article: Temporal coarse graining and elimination of slow and periodic dynamics with the generalized Langevin equation for convolution-time-filtered observables
Temporal coarse graining and elimination of slow and periodic dynamics with the generalized Langevin equation for convolution-time-filtered observables Open
By exact projection in phase space, we derive the generalized Langevin equation (GLE) for convolution-time-filtered observables. We employ a general convolution filter that directly acts on arbitrary phase-space observables and can involve…
View article: Diffusion and friction from force correlations
Diffusion and friction from force correlations Open
Friction from solute–solvent interactions governs processes from molecular diffusion to protein folding and is fundamental for understanding molecular dynamics in liquids. While the fluctuation–dissipation relation determines friction and …
View article: Analysis and Simulation of Generalized Langevin Equations with Non-Gaussian Orthogonal Forces
Analysis and Simulation of Generalized Langevin Equations with Non-Gaussian Orthogonal Forces Open
The generalized Langevin equation (GLE) is a useful framework for analyzing and modeling the dynamics of many-body systems in terms of low-dimensional reaction coordinates, with its specific form determined by the choice of projection form…
View article: Transition-path probability depends non-monotonically on memory time for non-Markovian systems
Transition-path probability depends non-monotonically on memory time for non-Markovian systems Open
Defining low-dimensional reaction coordinates is crucial for analyzing the dynamics of complex systems and for comparison with experiments. The maximal value of the transition-path probability along the reaction coordinate , is a common es…
View article: Nanoscale defects and heterogeneous cavitation in water
Nanoscale defects and heterogeneous cavitation in water Open
View article: Nonlocal dielectric properties of water: the role of electronic delocalisation
Nonlocal dielectric properties of water: the role of electronic delocalisation Open
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of th…
View article: Non-Markovian equilibrium and non-equilibrium barrier-crossing kinetics in asymmetric double-well potentials
Non-Markovian equilibrium and non-equilibrium barrier-crossing kinetics in asymmetric double-well potentials Open
View article: Fluorinated Hexosome Carriers for Enhanced Solubility of Drugs
Fluorinated Hexosome Carriers for Enhanced Solubility of Drugs Open
Designing nanomaterials for drug encapsulation is a crucial, yet challenging, aspect for pharmaceutical development. An important step is synthesizing amphiphiles that form stable supramolecular systems for efficient drug loading. In the c…
View article: Dielectric Properties of Aqueous Electrolytes at the Nanoscale
Dielectric Properties of Aqueous Electrolytes at the Nanoscale Open
Despite the ubiquity of aqueous electrolytes, the effect of salt on water organization remains controversial. We introduce a nonlocal and nonlinear field theory for the nanoscale polarization of ions and water and derive the electrolyte di…
View article: Electric-field jumps trigger a protein response preceeding the ultrafast photoisomerization
Electric-field jumps trigger a protein response preceeding the ultrafast photoisomerization Open
The reaction cascade of photoreceptors is initiated by light absorption. The photoreaction of the chromophore is generally assumed to determine the subsequent cascade. Here, we demonstrate for the bacteriorhodopsin from Halobacterium salin…
View article: Infrared Spectroscopic Signatures of the Fluorous Effect Arise from a Change of Conformational Dynamics
Infrared Spectroscopic Signatures of the Fluorous Effect Arise from a Change of Conformational Dynamics Open
Per- and polyfluoroalkyl substances (PFAS) are synthetic compounds widely employed in society due to their chemical inertness. These substances accumulate in the environment, from where they enter human bodies, leading to harmful effects l…
View article: Impact of nanoscopic impurity aggregates on cavitation in water
Impact of nanoscopic impurity aggregates on cavitation in water Open
View article: Three-Dimensional Polyglycerol–PEG-Based Hydrogels as a Universal High-Sensitivity Platform for SPR Analysis
Three-Dimensional Polyglycerol–PEG-Based Hydrogels as a Universal High-Sensitivity Platform for SPR Analysis Open
We developed a three-dimensional (3D) polyglycerol-poly(ethylene glycol)-based hydrogel as a new biosensing matrix for affinity analysis by surface plasmon resonance to enable a high loading of ligands for small molecule analysis while lac…
View article: Memory and Friction: From the Nanoscale to the Macroscale
Memory and Friction: From the Nanoscale to the Macroscale Open
Friction is a phenomenon that manifests across all spatial and temporal scales, from the molecular to the macroscopic scale. It describes the dissipation of energy from the motion of particles or abstract reaction coordinates and arises in…
View article: Water cavitation results from the kinetic competition of bulk, surface, and surface-defect nucleation events
Water cavitation results from the kinetic competition of bulk, surface, and surface-defect nucleation events Open
Water at negative pressures can remain in a metastable state for a surprisingly long time before it reaches equilibrium by cavitation, i.e., by the formation of vapor bubbles. The wide spread of experimentally measured cavitation pressures…
View article: Impact of Nanoscopic Impurity Aggregates on Cavitation in Water
Impact of Nanoscopic Impurity Aggregates on Cavitation in Water Open
The stability of water against cavitation under negative pressures is a phenomenon known for considerable discrepancies between theoretical predictions and experimental observations. Using a combination of molecular dynamics simulations an…