ON ELECTROSTATIC ANALOGY OF MAGNETOSTATIC FIELD IN INHOMOGENEOUS MAGNETIZED MEDIUM
Electrical engineering & Electromechanics, 2017 Purpose. The application in electrostatic analogy of magnetostatics for inhomogeneous magnetized media of two known magnetization models. Methodology.
V. M. Mikhailov, K. V. Chunikhin
doaj +1 more source
Variations in the electrostatic landscape of class II human leukocyte antigen molecule induced by modifications in the myelin basic protein peptide: a theoretical approach. [PDF]
PLoS ONE, 2009 The receptor-ligand interactions involved in the formation of the complex between Class II Major Histocompatibility Complex molecules and antigenic peptides, which are essential for establishing an adaptive immunological response, were analyzed in the ...
William A Agudelo +5 more
doaj +1 more source
Molecular structure, DFT studies and Hirshfeld analysis of anthracenyl chalcone derivatives
Acta Crystallographica Section E: Crystallographic Communications, 2018 The molecular and crystal structure of two new chalcone derivatives, (E)-1-(anthracen-9-yl)-3-[4-(piperidin-1-yl)phenyl]prop-2-en-1-one, C28H25NO, (I), and (E)-1-(anthracen-9-yl)-3-[4-(diphenylamino)phenyl]prop-2-en-1-one, C35H25NO, (II), with the fused ...
Dian Alwani Zainuri +2 more
doaj +1 more source
Crystals, 2023 The molecular structure of 3-diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin was investigated through various experimental and theoretical methods.
Monika Kadela-Tomanek +4 more
doaj +1 more source
Spin-dependent transport of interacting electrons in mesoscopic systems
, 2007 Spin-dependent electronic transport properties of mesoscopic systems are studied using the nonequilibrium Green function formalism. In the first part we examine the influence of short-range electron-electron interactions on the conductance of quantum ...
Laßl, Andreas
core +1 more source
The molecular electrostatic potential and steric accessibility of A-DNA
Nucleic Acids Research, 1981 The molecular electrostatic potential and steric accessibility of A-DNA are computed for base sequences (dG.dC)n and (dA.dT)n. An interpretation of the results in terms of the structure of A-DNA is provided and differences with respect to other forms of DNA, namely B-DNA and Z-DNA, are discussed.
R, Lavery, B, Pullman
openaire +3 more sources
Calculated molecular electrostatic potential minima for modeling hydrogen bond basicity
, 2022 Molecular electrostatic potential minima used for building models from hydrogen bond basicity (see Kenny, Montanari, Prokopczyk, Ribeiro, Rodrigues (2016) Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design.
Peter Kenny (6520229)
core +1 more source
Crystal structure analysis of the biologically active drug molecule riluzole and riluzolium chloride
Acta Crystallographica Section E: Crystallographic Communications, 2019 This study is an investigation into the crystal structure of the biologically active drug molecule riluzole [RZ, 6-(trifluoromethoxy)-1,3-benzothiazol-2-amine], C8H5F3N2OS, and its derivative, the riluzolium chloride salt [RZHCl, 2-amino-6 ...
Pradip Kumar Mondal +3 more
doaj +1 more source
Profiles of electrostatic potential across the water-vapor, ice-vapor and ice-water interfaces
Condensed Matter Physics, 2016 Ice-water, water-vapor interfaces and ice surface are studied by molecular dynamics simulations with the SPC/E model of water molecules having the purpose to estimate the profiles of electrostatic potential across the interfaces.
T. Bryk, A.D.J. Haymet
doaj +1 more source
Crystal structure and DFT study of a zinc xanthate complex
Acta Crystallographica Section E: Crystallographic Communications, 2019 In the title compound, bis(2-methoxyethyl xanthato-κS)(N,N,N′,N′-tetramethylethylenediamine-κ2N,N′)zinc(II) acetone hemisolvate, [Zn(C4H7O2S2)2(C6H16N2)]·0.5C3H6O, the ZnII ion is coordinated by two N atoms of the N,N,N′,N′-tetramethylethylenediamine ...
Adnan M. Qadir +4 more
doaj +1 more source