Results 31 to 40 of about 594,166 (288)
Beilstein Journal of Organic Chemistry, 2012 The conformational isomerism and stereoelectronic interactions present in 2'-haloflavonols were computationally analyzed. On the basis of the quantum theory of atoms in molecules (QTAIM) and natural bond orbital (NBO) analysis, the conformer stabilities ...
Tânia A. O. Fonseca +5 more
doaj +1 more source
Crystals, 2022 Benzothiazole analogs are very interesting due to their potential activity against several infections. In this research, five benzothiazole derivatives were studied using density functional theory calculations.
Adeel Mubarik +9 more
doaj +1 more source
Polymer Adsorption on Curved Surfaces
, 2017 The conformational behavior of a coarse-grained finite polymer chain near an attractive spherical surface was investigated by means of multicanonical Monte Carlo computer simulations. In a detailed analysis of canonical equilibrium data over a wide range
Arkin, Handan, Janke, Wolfhard
core +1 more source
Conformations of 2-phenyl-3-pyridylpropenoic acid (alpha-phenyl pyridylcinnamic acid) dimers – A computational study [PDF]
, 2005 Motivation. Cinnamic acid analogs are not only important parts of the shikimic acid metabolic pathway of higher plants but it is possible to assemble, particularly from those containing oxygen or nitrogen heteroatoms, various patterned structures kept ...
Pálinkó, István
core
Mapping the evolution of mitochondrial complex I through structural variation
FEBS Letters, EarlyView.Respiratory complex I (CI) is crucial for bioenergetic metabolism in many prokaryotes and eukaryotes. It is composed of a conserved set of core subunits and additional accessory subunits that vary depending on the organism. Here, we categorize CI subunits from available structures to map the evolution of CI across eukaryotes. Respiratory complex I (CI)
Dong‐Woo Shin +2 more
wiley +1 more source
Central-to-Helical-to-Axial Chirality Transfer in Chiroptical Sensing with Ferrocene Chromophore
Inorganics, 2023 The effect of attaching the achiral, cyclic 1-aminocyclohexanecarboxylic acid (Ac6c) directly to the aminoferrocene unit (Ac6c−NH−Fc) appears to be a promising route for the development of a new chiroptical sensor based on a ferrocene chromophore.
Marko Nuskol +4 more
doaj +1 more source
Subtle pH differences trigger single residue motions for moderating conformations of calmodulin [PDF]
, 2011 This study reveals the essence of ligand recognition mechanisms by which calmodulin (CaM) controls a variety of Ca2+ signaling processes. We study eight forms of calcium-loaded CaM each with distinct conformational states.
Ali Rana Atilgan +8 more
core +1 more source
FEBS Letters, EarlyView.Fluorescent probes allow dynamic visualization of phosphoinositides in living cells (left), whereas mass spectrometry provides high‐sensitivity, isomer‐resolved quantitation (right). Their synergistic use captures complementary aspects of lipid signaling. This review illustrates how these approaches reveal the spatiotemporal regulation and quantitative
Hiroaki Kajiho +3 more
wiley +1 more source
MoleculesThe synthetic availability and wide range of biological activity of hydrazides and hydrazones make them attractive subjects for investigation. In this study, we focused on synthesis of 2-methyl-5-nitro-6-phenylnicotinohydrazide-based hydrazones derived ...
Oralgazy A. Nurkenov +10 more
doaj +1 more source
Vertical vs. Adiabatic Ionization Energies in Solution and Gas-Phase: Probing Ionization-Induced Reorganization in Conformationally-Mobile Bichromophoric Actuators Using Photoelectron Spectroscopy, Electrochemistry and Theory [PDF]
, 2018 Ionization-induced structural and conformational reorganization in various π-stacked dimers and covalently linked bichromophores is relevant to many processes in biological systems and functional materials. In this work, we examine the role of structural,
Ivanov, Maxim Vadimovich +4 more
core +1 more source