相关论文: Differences in Solution Behavior among Four Semico…
We present a multiscale simulation of liquid water where a spatially adaptive molecular resolution procedure allows for changing on-the-fly from a coarse-grained to an all-atom representation. We show that this approach leads to the correct…
Molecular dynamics simulation and recent theory are used to examine density correlations in semidilute solutions of highly charged, intrinsically flexible and hydrophilic polyelectrolytes in low salt. Quantitative comparison with no…
Rigidity analysis using the "pebble game" can usefully be applied to protein crystal structures to obtain information on protein folding, assembly and the structure-function relationship. However, previous work using this technique has not…
Antiagglomerants (AAs) are surface active molecules widely used in the rubber and petroleum industry, among others. In the petroleum industry, it is believed that AAs strongly adsorb to the surface of hydrate particles to prevent the growth…
In this study, we investigate interactions of extended conformations of homodimeric peptides made of small (glycine or alanine) and large hydrophobic (valine or leucine) sidechains using all-atom molecular dynamics simulations to decipher…
Polysaccharides are semi-flexible polymers composed of sugar residues with a myriad of important functions including structural support, energy storage and immunogenicity. The local conformation of such chains is a crucial factor governing…
Understanding of the molecular interaction between asphaltenes and other molecules, which may act as its solvents, provides insights into the nature of its stability in petroleum fluids and its phase transitions. Molecular dynamics…
The study of protein interactions has generated great interest in the food industry. Therefore, research on new supramolecular structures shows promise. Supramolecular structures of the whey proteins {\alpha}-lactalbumin and…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
We employ canonical Monte Carlo simulations to explore the properties of an Ar film adsorbed on the external surface of a bundle of carbon nanotubes. The study is concerned primarily with three properties: specific heat $c(T)$, differential…
Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction…
We report thermopower ($S$) and electrical resistivity ($\rho_{2DES}$) measurements in low-density (10$^{14}$ m$^{-2}$), mesoscopic two-dimensional electron systems (2DESs) in GaAs/AlGaAs heterostructures at sub-Kelvin temperatures. We…
Relations between static and dynamic viscoelastic responses in gels can be very elucidating and may provide useful tools to study the behavior of bio-materials such as protein hydrogels. An important example comes from the viscoelasticity…
Ab initio molecular dynamics (AIMD) simulations have been performed on aqueous solutions of four simple sugars, {\alpha}-D-glucose, \b{eta}-D-glucose, {\alpha}-D-mannose and {\alpha}-D-galactose. Hydrogen bonding (HB) properties, such as…
Molecular dimers are widely utilized as a tool to investigate the structure-property relationships behind the complex photophysical processes of condensed-phase systems, where structural tuning remains a challenge. This approach often…
This paper explores how competing interactions in the intermolecular potential of fluids affect their structural transitions. This study employs a versatile potential model with a hard core followed by two constant steps, representing wells…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
Peptide surfactants (PEPS) are studied to capture and retain rare earth elements (REEs) at air-water interfaces to enable REE separations. Peptide sequences, designed to selectively bind REEs, depend crucially on the position of ligands…
The diverse chemical and physical reactions encountered during cooking connect us to science every day. Here, we theoretically and experimentally investigate the swelling and softening of pasta due to liquid imbibition, as well as the…
What are the molecular mechanisms that dictate protein-protein binding stability and whether those are related to the ones behind protein fold stability are still largely open questions. Indeed, despite many past efforts, we still lack…