23 papers · ranked by Valyu relevance
Robin Guttmann, Johannes Hoja, Christoph Lechner, Reinhard J Maurer + 2 more
'Alexander F Sax' 'Peter Schreiner'] Weak molecular interactions (WMI) are responsible for processes such as physisorption; they are essential for the structure and stability of interfaces, and for bulk properties of liquids and molecular crystals. The dispersion interaction is one of the four basic interactions types…
Franz Waibl, Nancy D. Pomarici, Valentin J. Hoerschinger, Johannes R. Loeffler + 5 more
The electrostatic properties of proteins arise from the number and distribution of polar and charged residues. Due to their long-ranged nature, electrostatic interactions in proteins play a critical role in numerous processes, such as molecular recognition, protein solubility, viscosity, and antibody developability.…
Yuhua Duan, Zecheng Gan, Ho-Kei Chan
spheres inside a polarizable medium: An effective-dipole analysis Authors: ['Yuhua Duan' 'Zecheng Gan' 'Ho-Kei Chan'] The mechanisms of electrostatic interactions between two charged dielectric spheres inside a polarizable medium have been investigated, in terms of hypothetical effective dipoles that depict how the…
Muhammad Hassan, Connor Williamson, Joshua Baptiste, Stefanie Braun + 3 more
between Dielectric Particles with Electric Fields: A General Electrostatic Many-Body Framework Authors: ['Muhammad Hassan' 'Connor Williamson' 'Joshua Baptiste' 'Stefanie Braun' 'Anthony J. Stace' 'Elena Besley' 'Benjamin Stamm'] We derive a rigorous analytical formalism and propose a numerical method for the…
Ricky Nencini, Carmelo Tempra, Denys Biriukov, Miguel Riopedre-Fernandez + 9 more
prosECCo75 is an optimized force field effectively incorporating electronic polarization via charge scaling. It aims to enhance the accuracy of nominally nonpolarizable molecular dynamics (MD) simulations for interactions in biologically relevant systems involving water, ions, proteins, lipids, and saccharides.…
Eric B. Lindgren, Chaoyu Quan, Benjamin Stamm
Eric B. Lindgren,1, 2 Chaoyu Quan,3 and Benjamin Stamm2 1)Aachen Institute for Advanced Study in Computational Engineering Science (AICES), RWTH Aachen University, Schinkelstr. 2, 52062 Aachen, Germany 2)Center for Computational Engineering, Mathematics Department, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen…
H. Joshi, Anubhab Roy
We investigate the electrostatic interactions between two charged anisotropic conductors using a combination of asymptotic and numerical methods. For widely separated particles, we employ the method of reflections to analyze the interactions. Although the formulation applies to conductors of arbitrary shapes, it is…
Ranjiangshang Ran, Justin C. Burton, Sunny Kumar, Saad Bhamla + 2 more
Jumping can be hazardous for entomopathogenic nematodes (EPNs) as those that fail to attach to an insect host face death by predation or starvation. Recently, it has been shown that electrostatic charges on large insects can prompt a close-range detachment of free-living nematodes, which are non-parasitic and unable to…
Mrityunjay K. Tiwari, Kumar Vanka
It has been well established that long range secondary electrostatic interactions (SEIs) have a significant effect on the stability of supramolecular complexes.
Fabio L. Leite, Carolina C. Bueno, Alessandra L. Da Róz, Ervino C. Ziemath + 1 more
'Ervino C. Ziemath' 'Osvaldo N. Oliveira Jr.'] The increasing importance of studies on soft matter and their impact on new technologies, including those associated with nanotechnology, has brought intermolecular and surface forces to the forefront of physics and materials science, for these are the prevailing forces in…
Kiril Kolikov
The Coulomb's formula for the force FC of electrostatic interaction between two point charges is well known. In reality, however, interactions occur not between point charges, but between charged bodies of certain geometric form, size and physical structure. This leads to deviation of the estimated force FC from the…
Cristian Zagar, Ryan-Rys Griffith, Rudolf Podgornik, Alexei A. Kornyshev
'Alexei A. Kornyshev'] Research in the field of nanoplasmonic metamaterials is moving towards more and more interesting and, potentially useful, applications. The present work tackles the problem of nanoparticle self-assembly at an electrochemical solid-liquid interface from a purely theoretical perspective. We perform…
István P. Sugár, Francisco Monroy
By using the recently generalized version of Newton’s shell theorem, analytical equations are derived to calculate the electric interaction energy between two separated, charged spheres surrounded outside and inside by electrolyte. This electric interaction energy is calculated as a function of the electrolyte’s ion…
Yi Shen, Yu Mu, Dunwei Wang, Chong Liu + 1 more
The versatility of using electrodes to control catalytic reactions heralds a new paradigm in designing chemical transformations based on molecular compounds. Functionalization of molecular compounds on an electrically addressable surface offers an additional degree of freedom in controlling a catalyst’s reactivity and…
Authors not listed
In this article, I address the effect of the electrostatic interactions on the lubrication properties of the polyelectrolyte brush bilayers by means of molecular dynamic simulations (MD). I employ the dissipative particle dynamic (DPD) thermostat as well as the Debye-Hückel potential. Based on the results of…
Neri Niccolai, Edoardo Morandi, Davide Alocci, Alberto Toccafondi + 1 more
Living systems cannot rely on random intermolecular approaches inside cell crowding and hidden mechanisms must be present to favor only those molecular interactions which are specifically required by biological functions. Electromagnetic messaging among proteins is here hypothesized upon the observation that charged…
Pratik Vyas, Kakali Santra, Naupada Preeyanka, Anu Gupta + 6 more
We investigated the association of two model primordial polypeptides, each bearing an ancient and ubiquitous phosphate-binding motif, with DNA. The association rate and the amount of bound DNA relates to the electron spin-dependent polarizability of the binding protein. Contributions to protein polarizability are also…
Hiroki Sakuta, Yuki Kanakubo, Sakura Takada, Naoya Yanagisawa + 5 more
Intracellular molecular organization is often explained by attractive interactions driving clustering and phase separation. Although consideration of repulsive forces is essential in physics, their roles remain unclear in cellular contexts. Here, we demonstrated the fundamental role of repulsion in regulating protein…
Yuki Uematsu
The surface charge of a water interface determines many fundamental processes in physical chemistry and interface science, and it has been intensively studied for over a hundred years. We summarize experimental methods to characterize the surface charge densities developed so far: electrokinetics, double-layer force…
Franz Geiger, Raiden Speelman
While water's oxygen is the electron source in the industrially important oxygen evolution reaction, the strong absorber problem clouds our view of how the Stern layer water molecules orient themselves in response to applied potentials. Here, we report nonlinear optical measurements on nickel electrodes held at pH 13…
Authors not listed
Nanowires and Ångström-scale wires represent quintessential one-dimensional material systems, bridging the mesoscopic and atomic scales to underpin functional device engineering and cutting-edge quantum technologies. This study investigates the self-assembly of undercoordinated water molecules orchestrated by the…
Zixuan Wei, Joshua Elliott, Athanasios Papaderakis, Robert Dryfe + 1 more
Deciphering the mechanisms of charge storage on carbon-based materials is pivotal for the development of next generation electrochemical energy storage systems. Graphene, the building block of graphitic electrodes, is an ideal model for probing such processes on a fundamental level. Herein, we investigate the…
Authors not listed
Understanding the types and locations of interactions between atoms or molecules within a chemical system is a fundamental concern in chemistry. In the field of theoretical and computational chemistry, wavefunction analysis offers various methods based on functions defined in three-dimensional real space, enabling the…