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Field-theoretical method is proposed, that yields analytical expression for lateral pressure distribution across hydrophobic core of a bilayer lipid membrane. Lipid molecule, repelling entropicaly surrounding neighbors, is modeled as a…
Tris(hydroxymethyl)aminomethane (Tris) has been used as the buffer in bioactivity testing for over two decades and has become a standard choice for the scientific community. While it is believed to be non-interacting, the extent of its…
Previous kinetic models had assumed that the reaction medium was reacting at random and without a turnover associated to thermodynamics exchanges, with a rigid active site on the enzyme. The experimental studies show that coupling factor 1…
It is well known that lipid membranes respond to a threshold transmembrane electric field through a reversible mechanism called electroporation, where hydrophilic water pores form across the membrane, an effect widely used in biological…
Although the behavior of entangled polymers in startup shear flows with constant shear rates has been thoroughly investigated, the response under creep has not been frequently considered. In this study, primitive chain network simulations,…
We report a method for producing an array of fifty two ion-sensitive PEDOT:PSS organic electrochemical transistors on a glass coverslip, each featuring an integrated fluoropolymer microwell sealed with lipid bilayer into which membrane…
Background: The Epithelial-Mesenchymal Transition (EMT) endows epithelial-looking cells with enhanced migratory ability during embryonic development and tissue repair. EMT can also be co-opted by cancer cells to acquire metastatic potential…
We study the pressure-induced structural transformation of Ge$_{136}$ clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphization followed by an ultrafast recrystallization to the…
Liquid metal embrittlement (LME) is a common feature of systems in which a low melting point liquid metal is in contact with another, higher melting point, polycrystalline metal. While different systems exhibit different LME fracture…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
We have studied the electrical field induced conductance transition in thin film of Perylenetetracarboxylic dianhydride sandwiched between two metal electrodes, from an insulating state to conducting state with a high ON-OFF ratio in those…
Understanding interactions between membranes requires measurements on well-controlled systems close to natural conditions, in which fluctuations play an important role. We have determined, by grazing incidence X-ray scattering, the…
Polydomain liquid crystalline (nematic) elastomers have highly unusual mechanical properties, dominated by the dramatically non-linear stress-strain response that reflects stress-induced evolution of domain patterns. Here, we study the…
Membrane-electrode-assembly (MEA) cells with copper (Cu) cathodes show strong potential for electrochemical CO2 reduction to ethylene (C2H4), but achieving high C2H4 selectivity remains a challenge due to competing hydrogen evolution. This…
As part of a program to develop compounds with potential to treat cocaine abuse, eleven (+/-)-threo-methylphenidate (TMP; Ritalin) derivatives were synthesized and tested in rat striatal tissue preparations for inhibitory potency against…
While all the information required for the folding of a protein is contained in its amino acid sequence, one has not yet learned how to extract this information to predict the three--dimensional, biologically active, native conformation of…
We study, by means of mean field calculations and Monte Carlo simulations of a lattice-gas model, the distribution of adhesion sites of a bilayer membrane and a supporting flat surface. Our model accounts for the many-body character of the…
This study systematically investigates the dynamics of the bacterial transition from free-swimming to surface adhesion, a process characterized by both height $h$ and inclination angle $\Psi$. The surface entrapment process is divided into…
The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…
Molecular dynamics computer simulations have been conducted on neat liquid methanol, using three different united atom (three site) interatomic potentials: TraPPE [J. Phys. Chem. B 105, 3093 (2001)], UAM-I [J. Mol. Liq. 323, 114576 (2021)]…