Related papers: Peptide Isomerization is Suppressed at the Air-Wat…
The peptides in biosystems are homochiral polymers of L-amino acids, but razemisate slowly by an active isomerization kinetics. The chemical reactions in biosystems are, however, reversible and what racemisates the peptides at the water…
The photomolecular effect has been hypothesized to enhance evaporation of water at visible wavelengths. This study develops a measurement technique to investigate its presence and magnitude at the liquid-vapor interface of water. The…
The local hydration around tetrameric Hb in its T$_0$ and R$_4$ conformational substates is analyzed based on molecular dynamics simulations. Analysis of the local hydrophobicity (LH) for all residues at the $\alpha_1 \beta_2$ and $\alpha_2…
We study the aggregation of peptides using the discrete molecular dynamics simulations. At temperatures above the alpha-helix melting temperature of a single peptide, the model peptides aggregate into a multi-layer parallel beta-sheet…
Premelting at the ice-polymer interfaces, in which a quasi-liquid layer (QLL) forms below the melting point, is strongly influenced by polymer surface chemistry; however, the molecular-scale mechanisms underlying these effects remain poorly…
Molecules at the air-water interface often form inhomogeneous layers in which domains of different densities are separated by sharp interfaces. Complex interfacial pattern formation may occur through the competition of short- and long-range…
We investigate theoretically the behavior of proteins as well as other large macromolecules which are incorporated into amphiphilic monolayers at the air-water interface. We assume the monolayer to be in the coexistence region of the…
Water is essential for the activity of proteins. However, the effect of the properties of water on the behavior of proteins is only partially understood. Recently, several experiments have investigated the relation between the dynamics of…
Direct, all-atom calculations of the free energy of hydration of aqueous deca-alanine structures --- holistically including backbone and side-chain interactions together --- show that attractive interactions and the thermal expansion of the…
We use a coarse-grained model to study the conformational changes in two barley proteins, LTP1 and its ligand adduct isoform LTP1b, that result from their adsorption to the air-water interface. The model introduces the interface through…
The extent to which biological interfaces affect the dynamics of water plays a key role in the exchange of matter and chemical interactions that are essential for life. The density and the mobility of water molecules depend on their…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…
Heterostructures of 2D materials offer a fertile ground to study ion transport and charge storage. Here we employ ab initio molecular dynamics to examine the proton-transfer/diffusion and redox behavior in a water layer confined in the…
We study the mass-conserved reaction-diffusion system known as the wave-pinning model, which serves as a minimal framework for describing cell polarity. In this model, the interplay between reaction kinetics and slow diffusion forms a sharp…
Water near hydrophobic surfaces is like that at a liquid-vapor interface, where fluctuations in water density are substantially enhanced compared to that in bulk water. Here we use molecular simulations with specialized sampling techniques…
We present a simulation scheme to calculate defect formation free energies at a molecular crystal/water interface based on force-field molecular dynamics (MD) simulations. To this end we adopt and modify existing approaches to calculate…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
In the course of our investigations of the adsorption of ions to the air-water interface, we previously reported the surprising result that doubly-charged carbonate anions exhibit a stronger surface affinity than do singly-charged…
We investigate the convergence of solutions of a recently proposed diffuse interface/phase field model for cell blebbing by means of matched asymptotic expansions. It is a biological phenomenon that increasingly attracts attention by both…
Arylazopyrazoles (AAPs) as substitutes for azo derivatives have gained considerable attention due to their superior properties offering E/Z photo-isomerization with high yield. In order to compare and quantify their performance, azobenzene…