Hydrogen Bonding, Electrostatic Potential, and Molecular Design [PDF]
, 2016 The Vα(r) descriptor was introduced and shown to be an effective and useful predictor of hydrogen bond acidity. Vα(r) is defined as the electrostatic potential at a distance, r, from the donor hydrogen on an axis defined by the nuclei of the hydrogen ...
Peter W. Kenny (769675)
core +1 more source
Molecular electrostatic potential (MEP) structures of quinolone derivatives in gas phase and solvent phase as well. [PDF]
, 2022 Molecular electrostatic potential (MEP) structures of quinolone derivatives in gas phase and solvent phase as well.
Syeda Abida Ejaz (4816971) +9 more
core +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
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
Molecular dynamics simulation study of the binding of purine bases to the aptamer domain of the guanine sensing riboswitch [PDF]
, 2009 Riboswitches are a novel class of genetic control elements that function through the direct interaction of small metabolite molecules with structured RNA elements.
Stock, Gerhard +4 more
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Computational Study of Allotropic Structures of Carbon by Density Functional Theory (DTF)
Ingeniería y Ciencia, 2014 In this paper using Density Functional Theory (DFT), the principal carbon allotropic crystalline structures (Diamond, graphite, nanotube y fullerene - C60) were simulated.
Juan Manuel Gonzalez Carmona +4 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 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
FEBS Letters, EarlyView.We reconstituted Synechocystis glycogen synthesis in vitro from purified enzymes and showed that two GlgA isoenzymes produce glycogen with different architectures: GlgA1 yields denser, highly branched glycogen, whereas GlgA2 synthesizes longer, less‐branched chains.
Kenric Lee +3 more
wiley +1 more source