Results 51 to 60 of about 1,337,527 (315)
Solvation and Dissociation in Weakly Ionized Polyelectrolytes [PDF]
, 2009 We present a Ginzburg-Landau theory of inhomogeneous polyelectrolytes with a polar solvent. First, we take into account the molecular (solvation) interaction among the ions, the charged monomers, the uncharged monomers, and the solvent molecules ...
Okamoto, Ryuichi, Onuki, Akira
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
Comparative Analysis of Electrostatic Models for Ligand Docking
Frontiers in Molecular Biosciences, 2019 The precise modeling of molecular interactions remains an important goal among molecular modeling techniques. Some of the challenges in the field include the precise definition of a Hamiltonian for biomolecular systems, together with precise parameters ...
Geraldo Rodrigues Sartori +1 more
doaj +1 more source
Journal of Physical Chemistry A, 2019 A solvent screening model for the molecular electrostatic potential is developed for the fragment molecular orbital combined with the polarizable continuum model at the Hartree-Fock and density functional levels.
D. Fedorov +3 more
semanticscholar +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
Crystal Growth & Design, 2019 We demonstrated that the primary supramolecular features of metal-based solid-state systems can be reliably predicted based solely on the relative strengths of competing hydrogen-bond acceptor sites.
M. Borovina, Ivan Kodrin, M. Đaković
semanticscholar +1 more source
Disordered but rhythmic—the role of intrinsic protein disorder in eukaryotic circadian timing
FEBS Letters, EarlyView.Unstructured domains known as intrinsically disordered regions (IDRs) are present in nearly every part of the eukaryotic core circadian oscillator. IDRs enable many diverse inter‐ and intramolecular interactions that support clock function. IDR conformations are highly tunable by post‐translational modifications and environmental conditions, which ...
Emery T. Usher, Jacqueline F. Pelham
wiley +1 more source
Electrostatic Steering Accelerates C3d:CR2 Association. [PDF]
, 2016 Electrostatic effects are ubiquitous in protein interactions and are found to be pervasive in the complement system as well. The interaction between complement fragment C3d and complement receptor 2 (CR2) has evolved to become a link between innate and ...
Dimitrios Morikis +4 more
core +2 more sources
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
Crystals, 2021 The 5,8-quinolinedione-betulin hybrids were investigated using spectroscopic methods as well as a variety of quantum chemical calculations in order to characterize their molecular structure.
Monika Kadela-Tomanek +5 more
doaj +1 more source