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Articoli di riviste sul tema "Electrostatic energy"

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Autore: Grafiati

Pubblicato: 8 giugno 2024

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1

Kędzierski, Przemysław. "Mechanical Spark Electrostatic Property Testing Method". Management Systems in Production Engineering 31, n. 2 (3 maggio 2023): 216–22. http://dx.doi.org/10.2478/mspe-2023-0023.

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Abstract The article describes an attempt to assess the electrostatic properties of mechanical friction-induced sparking. Such sparks are the cause of numerous accidents in hard coal mines. The article summarizes accidents in hard coal mining in Poland in recent years. In most cases, the initials were mechanical sparks. Mechanical sparks contain energy, a part of which is related to their excess electrostatic charge, whereas the other part is of a different origin (kinetic or thermal energy, for example). The article tries to estimate how much of this energy is energy impact generated by electrostatics impact. It is hard to measure the dynamic electrostatic parameters like electric charge. Authors select four measuring methods. This test methods are prepared based on authors knowledge of electrostatic parameters and European standards dedicated to measure the electrostatics parameters. These circuits were prepared for four different spark parameters. Measurement methods of electrostatic field of sparks stream are not able to measure field potential of sparks. The measuring instruments do not have such a fast response time, adequate to the speed of the sparks. Spark generation and parameter measurement experiments were performed. The only method to determine the amount of electrostatic charge on sparks is to measure the entire charge by collecting sparks at the measuring electrode. The measuring system requires that the entire stream of sparks falls on the electrode. Tested transferred electrostatic charge of stream of sparks is about 10 nC. It means that this charge can be an effective ignition source for some explosive atmospheres. Electrostatic charge with Certain methods were rejected as inadequate following result analysis. A claim for one of the methods was submitted to the Patent Office of the Republic of Poland.

2

Issa, Naiem T., Stephen W. Byers e Sivanesan Dakshanamurthy. "ES-Screen: A Novel Electrostatics-Driven Method for Drug Discovery Virtual Screening". International Journal of Molecular Sciences 23, n. 23 (27 novembre 2022): 14830. http://dx.doi.org/10.3390/ijms232314830.

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Electrostatic interactions drive biomolecular interactions and associations. Computational modeling of electrostatics in biomolecular systems, such as protein-ligand, protein–protein, and protein-DNA, has provided atomistic insights into the binding process. In drug discovery, finding biologically plausible ligand-protein target interactions is challenging as current virtual screening and adjuvant techniques such as docking methods do not provide optimal treatment of electrostatic interactions. This study describes a novel electrostatics-driven virtual screening method called ‘ES-Screen’ that performs well across diverse protein target systems. ES-Screen provides a unique treatment of electrostatic interaction energies independent of total electrostatic free energy, typically employed by current software. Importantly, ES-Screen uses initial ligand pose input obtained from a receptor-based pharmacophore, thus independent of molecular docking. ES-Screen integrates individual polar and nonpolar replacement energies, which are the energy costs of replacing the cognate ligand for a target with a query ligand from the screening. This uniquely optimizes thermodynamic stability in electrostatic and nonpolar interactions relative to an experimentally determined stable binding state. ES-Screen also integrates chemometrics through shape and other physicochemical properties to prioritize query ligands with the greatest physicochemical similarities to the cognate ligand. The applicability of ES-Screen is demonstrated with in vitro experiments by identifying novel targets for many drugs. The present version includes a combination of many other descriptor components that, in a future version, will be purely based on electrostatics. Therefore, ES-Screen is a first-in-class unique electrostatics-driven virtual screening method with a unique implementation of replacement electrostatic interaction energies with broad applicability in drug discovery.

3

Popov, Igor. "STORAGE ELECTROSTATIC ENERGY". Bulletin of Perm National Research Polytechnic University. Electrotechnics, informational technologies, control systems, n. 1 (31 marzo 2020): 195–210. http://dx.doi.org/10.15593/2224-9397/2020.1.12.

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4

Pan, Xiaoliang, Edina Rosta e Yihan Shao. "Representation of the QM Subsystem for Long-Range Electrostatic Interaction in Non-Periodic Ab Initio QM/MM Calculations". Molecules 23, n. 10 (29 settembre 2018): 2500. http://dx.doi.org/10.3390/molecules23102500.

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In QM/MM calculations, it is essential to handle electrostatic interactions between the QM and MM subsystems accurately and efficiently. To achieve maximal efficiency, it is convenient to adopt a hybrid scheme, where the QM electron density is used explicitly in the evaluation of short-range QM/MM electrostatic interactions, while a multipolar representation for the QM electron density is employed to account for the long-range QM/MM electrostatic interactions. In order to avoid energy discontinuity at the cutoffs, which separate the short- and long-range QM/MM electrostatic interactions, a switching function should be utilized to ensure a smooth potential energy surface. In this study, we benchmarked the accuracy of such hybrid embedding schemes for QM/MM electrostatic interactions using different multipolar representations, switching functions and cutoff distances. For test systems (neutral and anionic oxyluciferin in MM (aqueous and enzyme) environments), the best accuracy was acquired with a combination of QM electrostatic potential (ESP) charges and dipoles and two switching functions (long-range electrostatic corrections (LREC) and Switch) in the treatment of long-range QM/MM electrostatics. It allowed us to apply a 10Å distance cutoff and still obtain QM/MM electrostatics/polarization energies within 0.1 kcal/mol and time-dependent density functional theory (TDDFT)/MM vertical excitation energies within 10−3 eV from theoretical reference values.

5

Saulebekov, А. О. "THE HIGH-RESOLUTION ELECTROSTATIC ENERGY ANALYZER FOR SPACE RESEARCH". Eurasian Physical Technical Journal 17, n. 1 (giugno 2020): 163–68. http://dx.doi.org/10.31489/2020no1/163-168.

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6

Antonov, V. A. "Inequalities for electrostatic energy". Technical Physics 48, n. 7 (luglio 2003): 928–30. http://dx.doi.org/10.1134/1.1593202.

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7

Olives, J. "The Electrostatic Lattice Energy". physica status solidi (b) 138, n. 2 (1 dicembre 1986): 457–64. http://dx.doi.org/10.1002/pssb.2221380209.

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8

Murray, Jane S., e Peter Politzer. "Interaction and Polarization Energy Relationships in σ-Hole and π-Hole Bonding". Crystals 10, n. 2 (30 gennaio 2020): 76. http://dx.doi.org/10.3390/cryst10020076.

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We demonstrate that a wide range of σ- and π-hole interaction energies can be related to (a) the electrostatic potentials and electric fields of the σ- and π-hole molecules at the approximate positions of the negative sites and (b) the electrostatic potentials and polarizabilities of the latter. This is consistent with the Coulombic nature of these interactions, which should be understood to include both electrostatics and polarization. The energies associated with polarization were estimated and were shown to overall be greater for the stronger interactions; no new factors need be introduced to account for these. All of the interactions can be treated in the same manner.

9

Gonzalez, Gabriel, Javier Mendez, Ramon Diaz e Francisco Javier Gonzalez. "Electrostatic simulation of the Jackiw-Rebbi zero energy state". Revista Mexicana de Física E 65, n. 1 (21 gennaio 2019): 30. http://dx.doi.org/10.31349/revmexfise.65.30.

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We present an analogy between the one dimensional Poisson equation in inhomogeneous media and the Dirac equation in one space dimension with a Lorentz scalar potential for zero energy. We illustrate how the zero energy state in the Jackiw-Rebbi model can be implemented in a simple one dimensional electrostatic setting by using an inhomogeneous electric permittivity and an infinite charged sheet. Our approach provides a novel insight into the Jackiw-Rebbi zero energy state and provides a helpful way to visualize and teach this important quantum field theory model using basic electrostatics.

10

Lazar, Markus, e Eleni Agiasofitou. "The J-, M- and L-integrals of body charges and body forces: Maxwell meets Eshelby". Journal of Micromechanics and Molecular Physics 03, n. 03n04 (settembre 2018): 1840012. http://dx.doi.org/10.1142/s242491301840012x.

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In this work, we derive the [Formula: see text]-, [Formula: see text]- and [Formula: see text]-integrals of body charges and point charges in electrostatics, and the [Formula: see text]-, [Formula: see text]- and [Formula: see text]-integrals of body forces and point forces in elasticity and we investigate their physical interpretation. Electrostatics is considered as field theory of an electrostatic scalar potential [Formula: see text] (scalar field theory) and elasticity as field theory of a displacement vector [Formula: see text] (vector field theory). One of the basic quantities appearing in the [Formula: see text]-, [Formula: see text]- and [Formula: see text]-integrals is the electrostatic Maxwell–Minkowski stress tensor in electrostatics and the Eshelby stress tensor in elasticity. Among others, it is shown that the [Formula: see text]-integral of body charges in electrostatics represents the electrostatic part of the Lorentz force, and the [Formula: see text]-integral of body forces in elasticity represents the Cherepanov force. The [Formula: see text]-integral between two-point sources (charges or forces) equals half the electrostatic interaction energy in electrostatics and half the elastic interaction energy in elasticity between these two-point sources. The [Formula: see text]-integral represents the configurational vector moment or torque between two body or point sources (charges or forces). Interesting mathematical and physical features are revealed through the connection of the [Formula: see text]-, [Formula: see text]- and [Formula: see text]-integrals with their corresponding infinitesimal generators in both theories. Several important outcomes arise from the comparison between the examined concepts in electrostatics and elasticity. Differences and similarities, that provide a deeper insight into the [Formula: see text]-, [Formula: see text]- and [Formula: see text]-integrals and the related quantities to them, are pointed out and discussed. The presented results show that the [Formula: see text]-, [Formula: see text]- and [Formula: see text]-integrals are fundamental concepts which can be applied in any field theory.

11

WEBB, S. "Minimum-Coulomb-energy electrostatic configurations". Nature 323, n. 6083 (settembre 1986): 20. http://dx.doi.org/10.1038/323020a0.

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12

Warshel, A., e J. Aqvist. "Electrostatic Energy and Macromolecular Function". Annual Review of Biophysics and Biophysical Chemistry 20, n. 1 (giugno 1991): 267–98. http://dx.doi.org/10.1146/annurev.bb.20.060191.001411.

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13

Miljkovic, Nenad, Daniel J. Preston, Ryan Enright e Evelyn N. Wang. "Jumping-droplet electrostatic energy harvesting". Applied Physics Letters 105, n. 1 (7 luglio 2014): 013111. http://dx.doi.org/10.1063/1.4886798.

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14

Ilyin, A. M., e I. A. Ilyina. "New electrostatic cylindrical energy analyzer". Optik 118, n. 7 (luglio 2007): 350–52. http://dx.doi.org/10.1016/j.ijleo.2006.04.015.

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15

Kiziroglou, M. E., C. He e E. M. Yeatman. "Flexible substrate electrostatic energy harvester". Electronics Letters 46, n. 2 (2010): 166. http://dx.doi.org/10.1049/el.2010.2462.

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16

Baginsky, I. L., e E. G. Kostsov. "High-energy capacitance electrostatic micromotors". Journal of Micromechanics and Microengineering 13, n. 2 (2 gennaio 2003): 190–200. http://dx.doi.org/10.1088/0960-1317/13/2/305.

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17

Greaves, R. G. "Improved directional electrostatic energy analyser". Journal of Physics E: Scientific Instruments 20, n. 10 (ottobre 1987): 1221–22. http://dx.doi.org/10.1088/0022-3735/20/10/015.

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18

O'Connor, D. J. "Compact medium-energy electrostatic analyser". Journal of Physics E: Scientific Instruments 20, n. 4 (aprile 1987): 437–39. http://dx.doi.org/10.1088/0022-3735/20/4/020.

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19

Moayedi, S. K., M. Shafabakhsh e F. Fathi. "Analytical Calculation of Stored Electrostatic Energy per Unit Length for an Infinite Charged Line and an Infinitely Long Cylinder in the Framework of Born-Infeld Electrostatics". Advances in High Energy Physics 2015 (2015): 1–7. http://dx.doi.org/10.1155/2015/180185.

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More than 80 years ago, Born-Infeld electrodynamics was proposed in order to remove the point charge singularity in Maxwell electrodynamics. In this work, after a brief introduction to Lagrangian formulation of Abelian Born-Infeld model in the presence of an external source, we obtain the explicit forms of Gauss’s law and the energy density of an electrostatic field for Born-Infeld electrostatics. The electric field and the stored electrostatic energy per unit length for an infinite charged line and an infinitely long cylinder in Born-Infeld electrostatics are calculated. Numerical estimations in this paper show that the nonlinear corrections to Maxwell electrodynamics are considerable only for strong electric fields. We present an action functional for Abelian Born-Infeld model with an auxiliary scalar field in the presence of an external source. This action functional is a generalization of the action functional which was presented by Tseytlin in his studies on low energy dynamics ofD-branes (Nucl. Phys. B469, 51 (1996); Int. J. Mod. Phys. A 19, 3427 (2004)). Finally, we derive the symmetric energy-momentum tensor for Abelian Born-Infeld model with an auxiliary scalar field.

20

Romei, Matthew G., Chi-Yun Lin, Irimpan I. Mathews e Steven G. Boxer. "Electrostatic control of photoisomerization pathways in proteins". Science 367, n. 6473 (2 gennaio 2020): 76–79. http://dx.doi.org/10.1126/science.aax1898.

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Rotation around a specific bond after photoexcitation is central to vision and emerging opportunities in optogenetics, super-resolution microscopy, and photoactive molecular devices. Competing roles for steric and electrostatic effects that govern bond-specific photoisomerization have been widely discussed, the latter originating from chromophore charge transfer upon excitation. We systematically altered the electrostatic properties of the green fluorescent protein chromophore in a photoswitchable variant, Dronpa2, using amber suppression to introduce electron-donating and electron-withdrawing groups to the phenolate ring. Through analysis of the absorption (color), fluorescence quantum yield, and energy barriers to ground- and excited-state isomerization, we evaluate the contributions of sterics and electrostatics quantitatively and demonstrate how electrostatic effects bias the pathway of chromophore photoisomerization, leading to a generalized framework to guide protein design.

21

Aljadiri, Rita T., Luay Y. Taha e Paul Ivey. "Electrostatic Energy Harvesting Systems: A Better Understanding of Their SustainabilityElectrostatic Energy Harvesting Systems: A Better Understanding of Their Sustainability". Journal of Clean Energy Technologies 5, n. 5 (settembre 2017): 409–16. http://dx.doi.org/10.18178/jocet.2017.5.5.407.

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22

WANG, ZHEN-GANG. "VARIATIONAL ELECTROSTATICS FOR CHARGE SOLVATION". Journal of Theoretical and Computational Chemistry 07, n. 03 (giugno 2008): 397–419. http://dx.doi.org/10.1142/s0219633608003824.

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We show that the equations of continuum electrostatics can be obtained entirely and simply from a variational free energy comprising the Coulomb interactions among all charged species and a spring-like term for the polarization of the dielectric medium. In this formulation, the Poisson equation, the constitutive relationship between polarization and the electric field, as well as the boundary conditions across discontinuous dielectric boundaries, are all natural consequences of the extremization of the free energy functional. This formulation thus treats the electrostatic equations and the energetics within a single unified framework, avoiding some of the pitfalls in the study of electrostatic problems. Application of this formalism to the nonequilbrium solvation free energy in electron transfer is illustrated. Our calculation reaffirms the well-known result of Marcus. We address the recent criticisms by Li and coworkers who claim that the Marcus result is incorrect, and expose some key mistakes in their approach.

23

Abdulmunam, Rita T., Luay Yassin Taha e Paul Ivey. "Design Considerations for Electrostatic Energy Harvester". Applied Mechanics and Materials 110-116 (ottobre 2011): 5173–78. http://dx.doi.org/10.4028/www.scientific.net/amm.110-116.5173.

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This paper presents the design considerations and the design procedure for low and medium power electrostatic energy harvester. First, the principle of electrostatic harvester is discussed then the design considerations are analyzed and assessed. Our assessments indicate that the electrostatic generator requires motion energy at low frequency to achieve higher power generation. This motion produces a higher power per unit volume in comparison to the vibration. The best material that can be used for the electrodes is silver as it has a higher conductivity, reliability, stability and it can handle high voltage up to 100 V when compared to the other common capacitor materials. The in-plane overlap realization method can be considered to be a suitable choice when applied to variable capacitor machine. With regard to the conditioning circuits, the switched capacitor regulator is the most appropriate option as it can solve the sizing problem and provides solution for the up or down conversion of voltage when comparing it with the other conditioning circuits. Finally, we propose a general electrostatic harvester design procedure according to the addressed designed considerations.

24

Dalal, Parag. "Reusing Energy of Electrostatic Precipitator from Thermal Combustion by using Dilution Method". International Journal of Science and Research (IJSR) 12, n. 7 (5 luglio 2023): 18–19. http://dx.doi.org/10.21275/sr23624221932.

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25

Sonoda, Koji, Keidai Minami, Naoki Miwatani, Kensuke Kanda, Takayuki Fujita e Kazusuke Maenaka. "SPICE Equivalent Circuit Model of Electrostatic Energy Harvester including Electrostatic Force". IEEJ Transactions on Sensors and Micromachines 136, n. 8 (2016): 323–29. http://dx.doi.org/10.1541/ieejsmas.136.323.

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26

ALJaber, Sami M. "Multidimensional electrostatic energy and classical renormalization". Natural Science 02, n. 07 (2010): 760–63. http://dx.doi.org/10.4236/ns.2010.27095.

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27

Popov, I. "Total energy calculation for electrostatic field". Transactions of the Krylov State Research Centre 2, n. 392 (5 giugno 2020): 107–14. http://dx.doi.org/10.24937/2542-2324-2020-2-392-107-114.

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28

Popov, Igor’ P. "The Energy of the Electrostatic Field". Elektrotekhnologii i elektrooborudovanie v APK 67, n. 1 (28 marzo 2020): 35–41. http://dx.doi.org/10.22314/2658-4859-2020-67-1-35-41.

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The work is actual due to the increased role of electrostatic energy in connection with the beginning of mass production of ionistors used in the power supply system of electric vehicles, and the need for the development of theoretical support. (Research purpose) The research purpose is in increasing the correctness of electrostatic calculations that exclude the possibility of obtaining unreliable results in the form of infinite electrostatic energy. (Materials and methods) Authors have used methods of mathematical modeling and analysis, studied the mathematical model as the equivalent of an object that reflects in mathematical form its most important properties, such as the laws that it obeys, and the relationships inherent in its constituent parts. (Results and discussion) Authors have studied the electrostatic field created by a system of two charges of the same name or different names. The article presents calculations for charges located in bodies that have the shape of balls. It was found that the results could be generalized to any form of charged objects. They gave three definitions: first, the total stored energy is the energy of the system or object, equal to the maximum work that the system or object can do if it is given such an opportunity. Second, the conditional realized stored energy is a part of the total stored energy of the system or object, equal to the work that the system or object can produce, limited by a condition that excludes the possibility of the system or object performing the maximum work that the system or object can hypothetically perform. The third is a conditional impossible reserved energy as a part of a complete stored energy system or an object that is equal to the work system or object can do and limited by the condition, which excludes the possibility of making a system or object maximum work that target system or object could hypothetically do. Five theorems were proved. (Conclusions) It was found that the main drawback of the actual potential energy formula is an infinitely large increase in energy at radius tending to 0. The obtained formulas for stored electrostatic energy are devoid of this drawback.

29

Lee, Lee-Peng, e Bruce Tidor. "Optimization of electrostatic binding free energy". Journal of Chemical Physics 106, n. 21 (giugno 1997): 8681–90. http://dx.doi.org/10.1063/1.473929.

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Cioslowski, Jerzy, e Joanna Albin. "Electrostatic energy of polygonal charge distributions". Journal of Mathematical Chemistry 50, n. 6 (22 gennaio 2012): 1378–85. http://dx.doi.org/10.1007/s10910-012-9975-z.

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31

Massidda, Vittorio. "Electrostatic energy of modulated dipole lattices". Physica B+C 145, n. 2 (maggio 1987): 124–30. http://dx.doi.org/10.1016/0378-4363(87)90073-8.

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32

Uchiyama, T., Y. Agawa, T. Nishihashi, K. Takagi, H. Yamakawa, A. Isoya, M. Takai e S. Namba. "Electrostatic accelerators with high energy resolution". Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 56-57 (maggio 1991): 1036–38. http://dx.doi.org/10.1016/0168-583x(91)95090-z.

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33

Torres, Erick O., e Gabriel A. Rincon-Mora. "Self-Tuning Electrostatic Energy-Harvester IC". IEEE Transactions on Circuits and Systems II: Express Briefs 57, n. 10 (ottobre 2010): 808–12. http://dx.doi.org/10.1109/tcsii.2010.2067774.

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FLEXMAN, J. H., J. F. WILLIAMS e P. A. HAYES. "Novel toroidal electrostatic electron energy analyser". Le Journal de Physique IV 03, n. C6 (novembre 1993): C6–79—C6–89. http://dx.doi.org/10.1051/jp4:1993608.

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Wille, L. T., e J. Vennik. "Electrostatic energy minimisation by simulated annealing". Journal of Physics A: Mathematical and General 18, n. 17 (1 dicembre 1985): L1113—L1117. http://dx.doi.org/10.1088/0305-4470/18/17/009.

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Wille, L. T., e J. Vennik. "Electrostatic energy minimisation by simulated annealing". Journal of Physics A: Mathematical and General 19, n. 10 (luglio 1986): 1983. http://dx.doi.org/10.1088/0305-4470/19/10/540.

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Guseinov, N. R., e A. M. Ilyin. "Electrostatic energy analyzer for nanotechnology applications". Journal of Electron Spectroscopy and Related Phenomena 246 (gennaio 2021): 147031. http://dx.doi.org/10.1016/j.elspec.2020.147031.

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38

S. Nygård, Heidi, e Espen Olsen. "Molten salt pyrolysis of milled beech wood using an electrostatic precipitator for oil collection". AIMS Energy 3, n. 3 (2015): 284–96. http://dx.doi.org/10.3934/energy.2015.3.284.

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39

Simonson, Thomas. "Electrostatic Free Energy Calculations for Macromolecules: A Hybrid Molecular Dynamics/Continuum Electrostatics Approach". Journal of Physical Chemistry B 104, n. 28 (luglio 2000): 6509–13. http://dx.doi.org/10.1021/jp0014317.

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40

Guo, Jingkun, Zijin Lei, Fan Wang, Jingjing Xu e Shengyong Xu. "Some Energy Issues for a Nanoscale Electrostatic Potential Well in Saline Solutions". Chemosensors 8, n. 3 (2 luglio 2020): 50. http://dx.doi.org/10.3390/chemosensors8030050.

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Abstract (sommario):

An electrostatic potential well may be applied to trap and manipulate charged micro- and nanoparticles. An electrostatic potential well obtained from a certain charge distribution may be used to mimic the electrostatic interactions among biomolecules in live biosystems. In this study, we present a simulation study on the trapping performance of dipole clusters, which are arranged in 10 nm-sized, pentagon-shaped structures in a saline solution. The influence of electrostatic energy, entropy, and van der Waals interaction on the trapping performance of these nanostructures is then systematically calculated. The results show that the electrostatic potential well system demonstrated a moderate trapping capability, which could be enhanced using van der Waals interactions. The entropy significantly contributes to the trapping capability. This study offers some ideas for developing practical biomimetic electrostatic tweezers and nanorobots working in an ionic solution.

41

Ilyin, A. M., e I. A. Ilyina. "Electrostatic energy analyzers for high energy charged particle beams". Journal of Instrumentation 11, n. 02 (15 febbraio 2016): P02010. http://dx.doi.org/10.1088/1748-0221/11/02/p02010.

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42

Bitencourt-Ferreira, Gabriela, e Walter Filgueira de Azevedo Junior. "Electrostatic Potential Energy in Protein-Drug Complexes". Current Medicinal Chemistry 28, n. 24 (13 agosto 2021): 4954–71. http://dx.doi.org/10.2174/0929867328666210201150842.

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Background: Electrostatic interactions are one of the forces guiding the binding of molecules to proteins. The assessment of this interaction through computational approaches makes it possible to evaluate the energy of protein-drug complexes. Objective: Our purpose here is to review some the of methods used to calculate the electrostatic energy of protein-drug complexes and explore the capacity of these approaches for the generation of new computational tools for drug discovery using the abstraction of scoring function space. Method: Here we present an overview of AutoDock4 semi-empirical scoring function used to calculate binding affinity for protein-drug complexes. We focus our attention on electrostatic interactions and how to explore recently published results to increase the predictive performance of the computational models to estimate the energetics of protein-drug interactions. Public data available at Binding MOAD, BindingDB, and PDBbind were used to review the predictive performance of different approaches to predict binding affinity. Results: A comprehensive outline of the scoring function used to evaluate potential energy available in docking programs is presented. Recent developments of computational models to predict protein-drug energetics were able to create targeted-scoring functions to predict binding to these proteins. These targeted models outperform classical scoring functions and highlight the importance of electrostatic interactions in the definition of the binding. Conclusion: Here, we reviewed the development of scoring functions to predict binding affinity through the application of a semi-empirical free energy scoring function. Our studies show the superior predictive performance of machine learning models when compared with classical scoring functions and the importance of electrostatic interactions for binding affinity.

43

McMeeking, Robert M., e Chad M. Landis. "Electrostatic Forces and Stored Energy for Deformable Dielectric Materials". Journal of Applied Mechanics 72, n. 4 (26 agosto 2004): 581–90. http://dx.doi.org/10.1115/1.1940661.

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An isothermal energy balance is formulated for a system consisting of deformable dielectric bodies, electrodes, and the surrounding space. The formulation in this paper is obtained in the electrostatic limit but with the possibility of arbitrarily large deformations of polarizable material. The energy balance recognizes that charges may be driven onto or off of the electrodes, a process accompanied by external electrical work; mechanical loads may be applied to the bodies, thereby doing work through displacements; energy is stored in the material by such features as elasticity of the lattice, piezoelectricity, and dielectric and electrostatic interactions; and nonlinear reversible material behavior such as electrostriction may occur. Thus the external work is balanced by (1) internal energy consisting of stress doing work on strain increments, (2) the energy associated with permeating free space with an electric field, and (3) by the electric field doing work on increments of electric displacement or, equivalently, polarization. For a conservative system, the internal work is stored reversibly in the body and in the underlying and surrounding space. The resulting work statement for a conservative system is considered in the special cases of isotropic deformable dielectrics and piezoelectric materials. We identify the electrostatic stress, which provides measurable information quantifying the electrostatic effects within the system, and find that it is intimately tied to the constitutive formulation for the material and the associated stored energy and cannot be independent of them. The Maxwell stress, which is related to the force exerted by the electric field on charges in the system, cannot be automatically identified with the electrostatic stress and is difficult to measure. Two well-known and one novel formula for the electrostatic stress are identified and related to specific but differing constitutive assumptions for isotropic materials. The electrostatic stress is then obtained for a specific set of assumptions in regard to a piezoelectric material. An exploration of the behavior of an actuator composed of a deformable, electroactive polymer is presented based on the formulation of the paper.

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Zhang, Linfeng, Han Wang, Maria Carolina Muniz, Athanassios Z. Panagiotopoulos, Roberto Car e Weinan E. "A deep potential model with long-range electrostatic interactions". Journal of Chemical Physics 156, n. 12 (28 marzo 2022): 124107. http://dx.doi.org/10.1063/5.0083669.

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Machine learning models for the potential energy of multi-atomic systems, such as the deep potential (DP) model, make molecular simulations with the accuracy of quantum mechanical density functional theory possible at a cost only moderately higher than that of empirical force fields. However, the majority of these models lack explicit long-range interactions and fail to describe properties that derive from the Coulombic tail of the forces. To overcome this limitation, we extend the DP model by approximating the long-range electrostatic interaction between ions (nuclei + core electrons) and valence electrons with that of distributions of spherical Gaussian charges located at ionic and electronic sites. The latter are rigorously defined in terms of the centers of the maximally localized Wannier distributions, whose dependence on the local atomic environment is modeled accurately by a deep neural network. In the DP long-range (DPLR) model, the electrostatic energy of the Gaussian charge system is added to short-range interactions that are represented as in the standard DP model. The resulting potential energy surface is smooth and possesses analytical forces and virial. Missing effects in the standard DP scheme are recovered, improving on accuracy and predictive power. By including long-range electrostatics, DPLR correctly extrapolates to large systems the potential energy surface learned from quantum mechanical calculations on smaller systems. We illustrate the approach with three examples: the potential energy profile of the water dimer, the free energy of interaction of a water molecule with a liquid water slab, and the phonon dispersion curves of the NaCl crystal.

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Essén, Hanno, e Arne Nordmark. "Some results on the electrostatic energy of ionic crystals". Canadian Journal of Chemistry 74, n. 6 (1 giugno 1996): 885–91. http://dx.doi.org/10.1139/v96-097.

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We define a class of ionic cyrstals, the alternating Bravais lattice ionic crystals, which has the NaCl and CsCl structures as members. We calculate the electrostatic energy of finite pieces and study the convergence to the macroscopic Madelung limit. For the one-parameter family of trigonal lattices we calculate the dependence of the electrostatic energy on the parameter. The NaCl and CsCl structures correspond to minima, the CsCl minimum being deeper. This is due to long-range effects; for small clusters the NaCl structure is favored. We also study the Madelung constant of simple cubic lattices as a function of spatial dimension, and discuss the results. We finally calculate the electrostatic repulsion of two constant unit charge distributions in the unit cube. This quantity, a six-dimensional integral, can be integrated analytically five times, leaving a simple one-dimensional integral to be done numerically. Key words: ionic crystal, Madelung constant, ionic cluster, electrostatic energy.

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Nilofer, Christina, e Arumugam Mohanapriya. "Insights from the Interfaces of Corona Viral Proteins: Homomers Versus Heteromers". Biomedical and Pharmacology Journal 14, n. 3 (30 settembre 2021): 1613–31. http://dx.doi.org/10.13005/bpj/2263.

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The outbreak of COVID-19 and its mutant variants has become a life-threatening and fatal viral disease to mankind. Several studies have been carried out to identify an effective receptor against coronavirus using clinically driven samples distinguished as hematological, immunological and biochemical biomarkers. Simultaneously, protein interfaces are being researched to understand the structural and functional mechanism of action. Therefore, we characterized and examined the interfaces of corona viral proteins using a dataset consisting of 366 homomeric and 199 heteromeric protein interfaces. The interfaces were analyzed using six parameters including interface area, interface size, van der Waal, hydrogen bond, electrostatic and total stabilizing energies. We observed the interfaces of corona viral proteins (homomer and heteromer) to be alike. Therefore, we clustered the interfaces based on the percent contribution of vdW towards total stabilizing energy as vdW energy dominant (≥60%) and vdW energy subdominant (<60%). We found 91% of interfaces to have vdW energy in dominance with large interface size [146±29 (homomer) and 122±29 (heteromer)] and interface area [1690±683 (homomer) and 1306±355 (heteromer)]. However, we also observed 9% of interfaces to have vdW energy in sub-dominance with small interface size [60±12 (homomer) and 41±20 (heteromer)] and interface area [472±174 (homomer) and 310±199 (heteromer)]. We noticed the interface area of large interfaces to be four-fold more when compared to small interfaces in homomer and heteromer. It was interesting to observe that the small interfaces of homomers to be rich in electrostatics (r2=0.50) destitute of hydrogen bond energy (r2=0.04). However, the heteromeric interfaces were equally pronounced with hydrogen bond (r2=0.70) and electrostatic (r2=0.61) energies. Hence, our earlier findings stating that the small protein interfaces are rich in electrostatic energy remaintrue with the homomeric interfaces of corona viral proteins whereas not in heteromeric interfaces.

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Schroeder, J. B., T. M. Hauser, G. M. Klody e G. A. Norton. "Initial Results with Low Energy Single Stage AMS". Radiocarbon 46, n. 1 (2004): 1–4. http://dx.doi.org/10.1017/s003382220003928x.

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The National Electrostatics Corporation has built and tested a prototype low energy, open-air, single stage carbon accelerator mass spectrometry (AMS) system (patent pending). The configuration tested has a standard 40-sample, multi-cathode SNICS source on a 300-kV deck. The beam is mass analyzed before acceleration to a gas stripper located at ground. The 14C+ ions are separated from 13C+ and 12C+ arising from the molecular breakup by a 90° analyzing magnet immediately after the gas stripper which acts as a molecular dissociator. The 14C+ beam passes through an electrostatic spherical analyzer before entering the particle detector. The observed 14C/12C precision is better than 5% with a sensitivity of better than 0.05 dpm/gmC. A first single stage AMS system has been ordered. The configuration of this system will be discussed.

48

Hristova, Svetlana H., e Alexandar M. Zhivkov. "Three-Dimensional Structural Stability and Local Electrostatic Potential at Point Mutations in Spike Protein of SARS-CoV-2 Coronavirus". International Journal of Molecular Sciences 25, n. 4 (11 febbraio 2024): 2174. http://dx.doi.org/10.3390/ijms25042174.

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The contagiousness of SARS-CoV-2 β-coronavirus is determined by the virus–receptor electrostatic association of its positively charged spike (S) protein with the negatively charged angiotensin converting enzyme-2 (ACE2 receptor) of the epithelial cells. If some mutations occur, the electrostatic potential on the surface of the receptor-binding domain (RBD) could be altered, and the S-ACE2 association could become stronger or weaker. The aim of the current research is to investigate whether point mutations can noticeably alter the electrostatic potential on the RBD and the 3D stability of the S1-subunit of the S-protein. For this purpose, 15 mutants with different hydrophilicity and electric charge (positive, negative, or uncharged) of the substituted and substituting amino acid residues, located on the RBD at the S1-ACE2 interface, are selected, and the 3D structure of the S1-subunit is reconstructed on the base of the crystallographic structure of the S-protein of the wild-type strain and the amino acid sequence of the unfolded polypeptide chain of the mutants. Then, the Gibbs free energy of folding, isoelectric point, and pH-dependent surface electrostatic potential of the S1-subunit are computed using programs for protein electrostatics. The results show alterations in the local electrostatic potential in the vicinity of the mutant amino acid residue, which can influence the S-ACE2 association. This approach allows prediction of the relative infectivity, transmissibility, and contagiousness (at equal social immune status) of new SARS-CoV-2 mutants by reconstruction of the 3D structure of the S1-subunit and calculation of the surface electrostatic potential.

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Polygalov, Yuri I., e Sofya A. Shepeleva. "ELECTROSTATIC POTENTIALS AND ENERGY IN CRYSTALLINE MEDIA". Vestnik of Kuzbass State Technical University, n. 3 (2 luglio 2021): 74–83. http://dx.doi.org/10.26730/1999-4125-2021-3-74-83.

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Stone, Anthony J. "Electrostatic Damping Functions and the Penetration Energy". Journal of Physical Chemistry A 115, n. 25 (30 giugno 2011): 7017–27. http://dx.doi.org/10.1021/jp112251z.

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