Designing Artemisinins with Antimalarial Potential, Combining Molecular Electrostatic Potential, Ligand-Heme Interaction and Multivariate Models

Artemisinins tested against W-2 strains of malaria falciparum are investigated with molecular electrostatic potential (MEP), in an attempt to identify key features of the compounds that are necessary for their activities, as well as to investigate likely interactions with the receptor in a biological process and to use that information to propose new molecules. In order to discover the best geometry involving the ligand-receptor complexes (heme) studied and help in the proposition of the new derivatives, molecular simulations of interactions between the most negative charged region around the peroxide and heme locates (the ones around the Fe2+ ion) were carried out. In addition, PCA (principal components analysis), HCA (hierarchical cluster analysis), SDA (stepwise discriminant analysis), and KNN (K-nearest neighbor) multivariate models were employed to investigate which descriptors are responsible for the classification between the higher and lower antimalarial activity of the compounds, and also this information was used to propose new potentially active molecules. The information accumulated in studies of MEP, molecular docking, and multivariate analysis supported the proposal of new structures with potential antimalarial activities. The multivariate models constructed were applied to the new structures and indicated numbers 19 and 20 as the most prominent for syntheses and biological assays.

A Versatile Method for Uniform Dispersion of Nanocarbons in Metal Matrix Based on Electrostatic Interactions

Realizing the uniform dispersion of nanocarbons such as carbon nanotube and graphene in metals, is an essential prerequisite to fully exhibit their enhancement effect in mechanical, thermal, and electrical properties of metal matrix composites(MMCs). In this work, we propose an effective method to achieve uniform distribution of nanocarbons in various metal flakes through a slurry-based method. It relies on the electrostatic interactions between the negatively charged nanocarbons and the positively charged metal flakes when mixed in slurry. For case study, flake metal powders(Al, Mg, Ti,Fe, and Cu) were positively charged in aqueous suspension by spontaneous ionization or cationic surface modification. While nanocarbons, given examples as carboxylic multi-walled carbon nanotubes, pristine single-walled carbon nanotube, and carbon nanotube–graphene oxide hybrid were negatively charged by the ionization of oxygen-containing functional groups or anionic surfactant. It was found that through the electrostatic interaction mechanism, all kinds of nanocarbons can be spontaneously and efficiently adsorbed onto the surface of various metal flakes. The development of such a versatile method would provide us great opportunities to fabricate advanced MMCs with appealing properties.

Defect passivation through electrostatic interaction for high performance flexible perovskite solar cells

The light weight,good bending resistance and low production cost make flexible perovskite solar cells(PSCs)good candidates in wearable electronics,portable charger,remote power,and flying objects.High power conversion efficiency(PCE)plays a crucial role on obtaining the high mass specific power of flexible devices.However,the performance for flexible PSCs is still having a large room to be improved.Here,we added the 2-amino-5-cyanopyridine(ACP)molecule with a polar electron density distribution in the perovskite precursor solution to improve the performance of flexible PSCs.The cyano groups with electron-withdrawing ability are expected to passivate positively charged point defects,while amines with electron donating ability are expected to passivate negatively charged point defects in perovskite films.Thanks to the effective passivation of defects at the grain boundary and surface of perovskite films,the PCE of flexible PSCs is obviously increased from 16.9%to 18.0%.These results provide a universal approach to improve performance of flexible PSCs by healing the defects in perovskite films through electrostatic interactions.

Electrostatic Interaction Tailored Anion-Rich Solvation Sheath Stabilizing High-Voltage Lithium Metal Batteries

Through tailoring interfacial chemistry,electrolyte engineering is a facile yet effective strategy for highperformance lithium(Li)metal batteries,where the solvation structure is critical for interfacial chemistry.Herein,the effect of electrostatic interaction on regulating an anion-rich solvation is firstly proposed.The moderate electrostatic interaction between anion and solvent promotes anion to enter the solvation sheath,inducing stable solid electrolyte interphase with fast Li+transport kinetics on the anode.This asdesigned electrolyte exhibits excellent compatibility with Li metal anode(a Li deposition/stripping Coulombic efficiency of 99.3%)and high-voltage LiCoO_(2) cathode.Consequently,the 50μm-thin Li||high-loading LiCoO_(2) cells achieve significantly improved cycling performance under stringent conditions of high voltage over 4.5 V,lean electrolyte,and wide temperature range(-20 to 60℃).This work inspires a groundbreaking strategy to manipulate the solvation structure through regulating the interactions of solvent and anion for highperformance Li metal batteries.

Molecular Simulation of CO2/H2 Mixture Separation in Metal-organic Frameworks： Effect of Catenation and Electrostatic Interactions

In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature.Mixture composed of CO2 and H2 was selected as the model system to separate.The results show that CO2 selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts.The simulations also show that the electrostatic interactions are very important for the selectivity,and the contributions of different electrostatic interactions are different,depending on pore size,pressure and mixture composition.In fact,changing the electrostatic interactions can even qualitatively change the adsorption behavior.A general conclusion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures,and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts,while the electrostatic interactions between adsorbate molecules become evident with increasing pressure,and eventually dominant.

CONCENTRATION PARTITION OF PROTEIN SOLUTION IN A MICROPORE:EFFECT OF ELECTROSTATIC INTERACTION

A theory for calculating the electrostatic interaction between protein molecules and the wallof a liquid-filled micropore is established in terms of solving the Laplace and the linearPoisson-Boltzmann equations.The surface charge of protein molecules is measured by theelectrophoresis velocity,whilethe charge of the pore wall is obtained by the ionic Donnan equilibrium.The theory is then used to study the influence of solute-pore electrostatic interaction on theconcentration partition of protein solution in a micropore under different solution properties.Experi-mental verification is performed by detecting the hindered diffusion of bovine serum albumin in thetrack-etched polycarbonate membranes.A good consistence between the theoretical and experimentaldata is being achieved.

Nerve conduction models in myelinated and unmyelinated nerves based on three-dimensional electrostatic interaction

Until now, nerve conduction has been described on the basis of equivalent circuit model and cable theory, both of which supposed closed electric circuits spreading inside and outside the axoplasm. With these conventional models, we can simulate the propagating pattern of action potential along the axonal membrane based on Ohm＇s law and Kirchhoff＇s law. However, we could not fully explain the different conductive patterns in unmyelinated and myelinated nerves with these theories. Also, whether we can really suppose closed electrical circuits in the actual site of the nerves or not has not been fully discussed yet. In this report, a recently introduced new theoretical model of nerve conduction based on electrostatic molecular interactions within the axoplasm will be reviewed. With this new approach, we can explain the different conductive patterns in unmyelinated and myelinated nerves. This new mathematical conductive model based on electrostatic compressional wave in the intracellular fluid may also be able to explain the signal integration in the neuronal cell body and the back-propagation mechanism from the axons to the dendrites. With this new mathematical nerve conduction model based on electrostatic molecular interactions within the intracellular fluid, we may be able to achieve an integrated explanation for the physiological phenomena taking place in the nervous system.

Electrostatic interaction of a spherical particle in the vicinity of a circular orifice

The electrostatic interaction of a charged spherical particle in the vicinity of an orifice plane has been investigated in this paper. The particle can creep along the axis of the orifice and is immersed in a bulk electrolyte. By solving the Poisson-Boltzmann problem, we have obtained the effective electrostatic interaction for several values of reduced orifice radius h, including the cases of h ~ 1, h = i and h 〈 1. Two kinds of boundary conditions of the orifice plane are considered. One is the constant potential model corresponding to a conducting plane, the other is the constant charge model. In the constant potential model, there is an electrostatic attraction between the particle and the orifice plane when they get close to each other, while there is a pure electrostatic repulsion in the constant charge model. The interactions in both boundary models are sensitive to the parameters of the reduced orifice radius, the reduced particle-rifice distance, surface charge densities of the particle and orifice plane, and the reduced Debye screen constant corresponding to the salt-ion concentration and ion valence.

ELECTROSTATIC INTERACTION HYBRIDS FROM WATER-BORNE CONDUCTIVE POLYANILINE AND INORGANIC PRECURSOR CONTAINING CARBOXYL GROUP

Electrostatic interaction conductive hybrids were prepared in water/ethanol solution by the sol-gel process from inorganic sol containing carboxyl group and water-borne conductive polyaniline （cPANI）. The electrostatic interaction hybrids film displayed 1-2 orders of magnitude higher electrical conductivity in comparison with common hybrids film, showing remarkable conductivity stability against water soaking. Most strikingly, it displayed ideal electrochemical activity even in a solution with pH = 14, which enlarged the conducting polyaniline application window to strong alkaline media.

Electrostatic interaction between a rod-like macromolecule and a circular orifice/disk in an electrolyte solution

We present the solutions of the interaction energy for a colloid system with a charged rod-like macromolecule immersed in a bulk electrolyte and moving along the axis of a circular orifice or disk （orifice/disk）. The calculation requires a numerical computation of the surface charge profiles, which result from a constant surface potential on the macromolecule and the orifice/disk. In the calculation, remarkable divergences of the surface charge emerge on the edges of the macromolecule and the orifice/disk, which are well-known edge effects. The anisotropic distribution of the surface charge （effective dipole） results in an attraction between these two charged objects. This attraction is enhanced with the increase of the screening length of the system for both the orifice and the disk systems. However, the sizes of the orifice and the disk reduce to different effects on the interaction energy.

Minimizing electrostatic interactions from piezoresponse force microscopy via capacitive excitation

Piezoresponse force microscopy(PFM)has emerged as one of the most powerful techniques to probe ferroelectric materials at the nanoscale,yet it has been increasingly recognized that piezoresponse measured by PFM is often influenced by electrostatic interactions.In this letter,we report a capacitive excitation PFM(ce-PFM)to minimize the electrostatic interactions.The effectiveness of ce-PFM in minimizing electrostatic interactions is demonstrated by comparing the piezoresponse and the effective piezoelectric coefficient measured by ce-PFM and conventional PFM.The effectiveness is further confirmed through the ferroelectric domain pattern imaged via ce-PFM and conventional PFM in vertical modes,with the corresponding domain contrast obtained by ce-PFM is sharper than conventional PFM.These results demonstrate ce-PFM as an effective tool to minimize the interference from electrostatic interactions and to image ferroelectric domain pattern,and it can be easily implemented in conventional atomic force microscope(AFM)setup to probe true piezoelectricity at the nanoscale.

Direct measurement of protein electrostatic interactions in cells

Recently, a detailed nuclear magnetic resonance (NMR) study was performed on the fate of exposed/surface charge pairs ina protein on transferring it from a test tube to cytoplasmic soup [10], in which the authors directly measured the proteinelectrostatic interactions and elucidated the influencing factors in cells (https://doi.org/10.1021/jacs.1c10154).Protein electrostatic interactions are a kind of non-covalent interactions between charged amino acid residues [1e4]. Inorganisms, electrostatic interactions play vital roles in many important biological processes, such as enzyme catalysis,protein
protein interactions, and protein
DNA/RNA interactions. Studies of electrostatic interactions of proteins wereconventionally carried out in buffers rather than in cells. However, the influence of the high macromolecular concentration(up to 450 g/L) [5] in cells on protein folding, stability, and interactions is nonnegligible [6e9]. Accurate measurement andanalysis of electrostatic interactions under the influence of cellular environments are highly desired to understand thephysiochemistry and functions of proteins in cells.

Dynamic characteristics of charged droplets in an electrostatic spraying process with twin capillaries

The experimental and simulated investigations on electrostatic spraying with twin capillaries are carried out. The starting electric voltage required for the cone-jet and the deposition characteristics of the droplets are measured.The whole spraying process, which includes jet and droplet motions, is simulated and the simulated results on the motions of jet and droplet are basically consistent with the experiments. According to the simulated results,the contributions of various electric forces to droplet movement are quantitatively analyzed and the droplet dynamic characteristics, especially the interaction mechanism between two sprays, are revealed. The test results on the droplet deposition characteristics partially support the simulated results on the droplet motion. The present work is useful for a better understanding on the interaction between sprays in double or multi-capillary system.

EFFECTS OF NH_4Cl ON THE INTERACTION BETWEEN POLY(ETHYLENE OXIDE) AND IONIC SURFACTANTS IN AQUEOUS SOLUTIONS

The interaction of poly(ethylene oxide)(PEO)with the ionic surfactants,sodium dodecylsulfate(SDS)and cetyltrimethylammonium chloride(CTAC)respectively,in aqueous solutions containing a certain concentration of NH_4Cl, is studied by the viscosity measurement.It has been found that the ion-dipole interaction between PEO and ionic surfactants is changed considerably by the organic salt.For anionic suffactant of SDS,the addition of NH_4Cl into solution strengthens the interaction between PEO and the headgroup o...

Short-range action and long-range action of the electrostatic forces within atomic nuclei

We study the interaction forces in atomic nuclei based on our expressions for the electrostatic interaction between spheres of arbitrary radii and charges. We prove that at small distances the proton-neutron electrostatic attraction forces are short-range-acting and the proton-proton electrostatic repulsion forces are long-range-acting. We obtain that these forces are commensurate with the nuclear forces. The protonneutron electrostatic attraction forces and the proton-proton electrostatic repulsion forces at the same distance between nucleons differ in absolute value by about an order of magnitude. It follows that based on electromagnetic interactions the neutrons are the binding building blocks in nuclear structures.

A cation-dipole-reinforced elastic polymer electrolyte enabling long-cycling quasi-solid-state lithium metal batteries

The application of ionic liquids(IL)in polymer electrolytes represents a safer alternative to the currently used organic solvents in lithium batteries due to their nonflammability and thermal stability.However,as a plasticizer,it is generally agreed that the introduction of ionic liquid usually leads to a trade-off between ion transport and mechanical properties of polymer electrolyte.Here we report the synthesis of an IL-embedded polymer electrolyte with both high ionic conductivity(2.77×10^(-4)S cm^(-1)at room temperature)and excellent mechanical properties(high tensile strength up to 11.4 MPa and excellent stretchability of 387%elongation at break)achieved by strong ion–dipole interactions between polymer electrolyte components,which was unveiled by the DFT calculation.Moreover,this polymer electrolyte also exhibits nonflammability,good thermal stability and the ability to recover reversibly from applied stress,i.e.,excellent elasticity.This highly viscoelastic polymer electrolyte enables tight interfacial contact and good adaptability with electrodes for stable lithium stripping/plating for 2000 h under a current density of 0.1 mA cm^(-2).By coupling with this polymer electrolyte,the LiFePO_(4)/Li cells exhibit outstanding cycling stability at room temperature as well as the reliability under extreme environmental temperature or being abused.

Interaction of a Spherical Colloid and a Porous Membrane in a Bulk Electrolyte

A systemic computation of an electrostatic interaction between a charged spherical colloid and a charged porous membrane with a fixed potential is made under the linear Poisson-Boltzmann theory.The colloid moves along the symmetry axis of the membrane and they are both immersed in a bulk electrolyte.In the calculation,a significant attraction between the colloid and the membrane is found.The orifices on or around the centre of the membrane play a major role in the attraction.The effect of the reduced orifice sizes of the membrane on the interaction is taken into account.Furthermore,the electrostatic interaction energies are significantly changed by the variation of ionic strengths(concentration and valence relating the Dybe length).

Do Cation-π Interactions Exist in Bacteriorhodopsin?

Metal ions are essential to the structure and physiological functions of bacteriorhodopsin.Experimental evidence suggests the existence of specific cation binding to the negatively charged groups of Asp85 and Asp212 via an electrostatic interaction.However,only using electrostatic force is not enough to explain the role of the metal cations because the carboxylate of Asp85 is well known to be protonated in the M intermediate.Considering the presence of some aromatic amino acid residues in the vicinity of the retinal pocket,the existence of cation-πinteractions between the metal cation and aromatic amino acid residues is suggested.Obviously,introduction of this kind of interaction is conducive to understanding the effects of the metal cations and aromatic amino acid residues inside the protein on the structural stability and proton pumping of bacteriorhodopsin.

A Study of Super Nonlinear Motion of Electrostatically Coupled Two-Particle System

We consider a pair of nonidentical mechanical pendulums. The bob of each pendulum in addition to its own mass electrically is charged. The pendulums are hung from a common pivot in a vertical plane forming a slanted asymmet-ric ??shaped figure. For arbitrary initial swings that are not necessarily confined to small angles, we analyze the dy-namics of each bob under the influence of gravity’s pull as well as the mutual repulsive Coulombian internal force. The equations describing the motion of the system are a set of highly, supper nonlinear coupled differential equations. Applying Mathematica we solve the equations numerically. For nonidentical parameters describing the pendulums, namely, we show the system behaves chaotically;i.e. the angular position of each pendulum leaves a non-repeatable, chaotic pattern in time. For this coupled two-particle interactive system we show also by folding the time axis, the angular position of one of the pendulums vs. the other traces a Lissajous type curve. Our report includes various traditional phase diagrams and a set of newly designed, useful, phase-type diagrams as well. For a comprehensive understanding about the dynamics of the problem at hand, we provide Mathematica codes conducive to animating the chaotic motion of the system. The generic format of the codes allows adjusting the relevant pa-rameters at will and addressing the “what-if” scenarios.

Electrostatic Theory of Elementary Particles

Theoretical physics makes a wide use of differential equations for which only a potential solution is applied. The possibility that these equations may have a non-potential solution is ruled out and not considered. In this paper an exact non-potential solution of the continuity equation is described. The electric field of an elementary charged particle consists of two components: the known Potential Component (PC) produced by the charge and the earlier unknown Non-potential Component (NC) with a zero charge. Charged particles have both components, while a neutron has only the NC. The proton and neutron NC ensures similarity of their properties. The PC is spherically symmetric and NC is axisymmetric. Therefore, to describe an elementary particle, one should take into account both its spatial coordinates and the NC orientation. The particle interaction is determined by their NC mutual orientation. Neglecting the latter leads to indefiniteness of the interaction result. In a homogeneous electric field, the force acting on the NC is zero. Therefore, a charged particle possessing the NC will behave like a potential one. In an inhomogeneous field, the situation is principally different. Due to the NC there occurs an interaction between a neutron and a proton. The non-potential field results in the existence of two types of neutrons: a neutron and an antineutron. A neutron repels from a proton ensuring scattering of neutrons on protons. An antineutron is attracted to a proton leading to its annihilation. The NC produces the magnetic dipole moment of an elementary particle.