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The qualitative solvent- and temperature-dependent conformational behavior of a peptide in the proximity of solid substrates with different adsorption properties is investigated by means of a simple lattice model. The resulting pseudophase…
Metal hydrides remain an intriguing alternative to conventional gaseous and liquid hydrogen storage methods, offering high volumetric storage density and enhanced hydrogen storage safety at ambient conditions. In this regard, the…
Biomolecular condensates organize biochemical processes by spatially concentrating molecules while allowing for dynamic exchange with their surroundings. However, transport across their interface can be strongly attenuated, leading to…
Several different enzymes display an apparent diffusion coefficient that increases with the concentration of their substrate. Moreover, their motion becomes directed in substrate gradients. Currently, there are several competing models for…
The physicochemical properties of lipid bilayers (membranes) are closely associated with various cellular functions and are often evaluated using absorption and fluorescence spectroscopies. For instance, by employing fluorescent probes that…
In recent years, the continued detection of complex organic molecules of prebiotic interest has refueled the interest on a panspermic origin of life. The prebiotic molecule glyceraldehyde is proposed to be formed from (Z)-1,2-ethenediol, a…
Solvent structure and dynamics of acetonitrile at its liquid-vapor (LV) interface and at the acetonitrile-silica (LS) interface are studied by means of molecular dynamics simulations. We set up the interfacial system and treat the…
We study the binding pattern of the amino acid alanine on the naturally chiral Pt surfaces Pt(531), Pt(321) and Pt(643). These surfaces are all vicinal to the {111} direction but have different local environments of their kink sites and are…
We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…
We optically drive a microsphere at constant speed through entangled actin networks of 0.2 - 1.4 mg/ml at rates faster than the critical rate controlling the onset of a nonlinear response. By measuring the resistive force exerted on the…
We review recent ab initio molecular dynamics studies of electrode/electrolyte interfaces in lithium ion batteries. Our goals are to introduce experimentalists to simulation techniques applicable to models which are arguably most faithful…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
The mechanical environment of a substrate plays a key role in influencing the behavior of adherent biological cells. Traditional tunable substrates have limitations as their mechanical properties cannot be dynamically altered in-situ during…
We present the results from an extensive atomistic molecular dynamics simulation study of poly(ethylene oxide) (PEO) doped with various amounts of lithium-bis(trifluoromethane)sulfonimide (LiTFSI) salt under the influence of external…
Liquid-liquid phase separation (LLPS) involving intrinsically disordered protein regions (IDRs) is a major physical mechanism for biological membraneless compartmentalization. The multifaceted electrostatic effects in these biomolecular…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
One of the major challenges in contemporary materials science is to build synthetic structures that can mimic responsive biological tissues, such as artificial skins and muscles. Polyelectrolyte hydrogels can provide such mechanoelectrical…
Electrospray thrusters promise compact, high specific impulse propulsion for small spacecraft, yet ground characterization remains confounded by secondary species emission and incomplete diagnostics of neutral products. To address these…
Empirical potential structure refinement (EPSR) simulations are performed on total neutron scattering data from powder samples of polytetrafluoroethylene (PTFE) and polychlorotrifluoroethylene (PCTFE), both at 300K. For PTFE a number of…
Characterizing conformational transitions in physical systems remains a fundamental challenge, as traditional sampling methods struggle with the high-dimensional nature of molecular systems and high-energy barriers between stable states.…