Related papers: Electrostatic interaction between SARS-CoV-2 virus…
Electrostatic charging of insulating fine particles can be responsible for numerous phenomena ranging from lightning in volcanic plumes to dust explosions. However, even basic aspects of how fine particles become charged are still unclear.…
We derive formulae for the electrostatic interaction between two long, rigid macromolecules that may have arbitrary surface charge patterns and cross at an arbitrary interaxial angle. We calculate the dependence of the interaction energy on…
In this paper, we study the electrostatics of pH-responsive polyelectrolyte-grafted spherical particles by using a strong stretching theory that takes into account the excluded volume interaction and the density of chargeable sites on the…
Understanding the molecular mechanisms driving the binding between bio-molecules is a crucial challenge in molecular biology. In this respect, characteristics like the preferentially hydrophobic composition of the binding interfaces, the…
Electrostatics plays a key role in biomolecular assembly. Oppositely charged biomolecules, for instance, can co-assembled into functional units, such as DNA and histone proteins into nucleosomes and actin-binding protein complexes into…
The localized (particle-like) correlated electrons deserve particular attention as they govern various exotic quantum phenomena, such as quantum spin liquids, Wigner crystals, and Mott insulators in correlated systems. However, direct…
We investigate connectivity properties of the SARS-CoV2 spike protein-human ACE2-receptor complex employing a protein side chain-based network method that allows us to span a range from atomic to global protein scales. We analyze network…
Face masks provide effective, easy-to-use, and low-cost protection against airborne pathogens or infectious agents, including SARS-CoV-2. There is a wide variety of face masks available on the market for various applications, but they are…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
The aim of this work is to study the electrostatic screening by single and few-layer MoS2 sheets by means of electrostatic force microscopy in combination with a non-linear Thomas-Fermi Theory to interpret the experimental results. We find…
We theoretically investigate electrostatic properties between two charged surfaces with a grafted polyelectrolyte layer in an aqueous electrolyte solution by using the Poisson-Boltzmann approach accounting for ion partitioning. In order to…
The behavior of electrolyte solutions close to a charged surface is studied theoretically. A modified Poisson-Boltzmann equation which takes into account the volume excluded by the ions in addition to the electrostatic interactions is…
Permeable porous coatings on a flat solid support significantly impact its electrostatic and electrokinetic properties. Existing work has focused on simplified cases, such as weakly charged and/or thick porous films, with limited…
Coronaviruses are a class of virus responsible of the recent outbreak of Human Severe Acute Respiratory Syndrome. The molecular machinery behind the viral entry and thus infectivity is based on the formation of the complex of virus spike…
Electrowetting is a commonly used tool to manipulate sessile drops on hydrophobic surfaces. By applying an external voltage over a liquid and a dielectric-coated surface, one achieves a reduction of the macroscopic contact angles for…
We analyze the electrostatic interactions between a single graphene layer and a SiO$_2$ susbtrate, and other materials which may exist in its environment. We obtain that the leading effects arise from the polar modes at the SiO$_2$ surface,…
Motivation: With the aim to amplify and make sense of interactions of virus-human proteins in the case of SARS-CoV-2, we performed a structural analysis of the network of protein interactions obtained from the integration of three sources:…
COVID-19 has affected the world tremendously. It is critical that biological experiments and clinical designs are informed by computational approaches for time- and cost-effective solutions. Comparative analyses particularly can play a key…
Electrostatic polarization is important in many nano-/micro-scale physical systems such as colloidal suspensions, biopolymers, and nanomaterials assembly. The calculation of polarization potential requires an efficient algorithm for solving…
Optimizing selective contact layers in photovoltaics is necessary to yield high performing stable devices. However, this has been difficult for perovskites due to their complex interfacial defects that affect carrier concentrations in the…