Chiral Recognition of Flexible Melatonin Receptor Ligands Induced by Conformational Equilibria
Molecules, 2020 N-anilinoethylamides are a class of melatoninergic agents with the aniline portion mimicking the indole ring of the natural ligand and the ethylamide chain reproducing that of melatonin.
Gian Marco Elisi +9 more
doaj +1 more source
Understanding the Conformational Preference of Propeller-shaped Polycyclic Aromatic Hydrocarbons [PDF]
, 2021 The physico-chemical properties of chiral propeller-shaped PAHs (propellerenes) are strongly dependent on their conformational behavior. A sound, physical model to understand why propellerenes exhibit a conformation preference for either a C2 or D3 ...
Alex, van der Ham +5 more
core +1 more source
Molecules, 2020 The mechanism of reactions of silatranes and germatranes, and their bicyclic and monocyclic analogues with one molecule of methanol or ethanol, was studied at the Density Functional Theory (DFT) B3PW91/6-311++G(df,p) level of theory.
Denis Chachkov +2 more
doaj +1 more source
Explore protein conformational space with variational autoencoder [PDF]
, 2021 Molecular dynamic (MD) simulations have been actively used in the study of protein structure and function. However, extensive sampling in the protein conformational space requires large computational resources and takes a prohibitive amount of time.
Xi, Jiang +5 more
core +1 more source
Bioluminescence Resonance Energy Transfer Reveals the Adrenocorticotropin (ACTH)-Induced Conformational Change of the Activated ACTH Receptor Complex in Living Cells [PDF]
, 2011 Bioluminescence resonance energy transfer analysis is used to study the interaction between melanocortin 2 receptor (MC2R) accessory protein and the MC2R and provides evidence for protein kinase A-dependent conformational changes in the receptor complex ...
Adrian J. L. Clark +9 more
core +1 more source
Conformational preference analysis in C2H6 using Orbital Forces and Non-Covalent Interactions; comparison with related systems [PDF]
, 2022 Dynamic Orbital Forces (DOF) and Non-Covalent Interactions (NCIs) allow an analysis of the attractive/repulsive interactions whose variations lead to the staggered preference of ethane and some related compounds.
Patrick, Chaquin +2 more
core +2 more sources
Conformational dynamics of the tetracycline-binding aptamer [PDF]
, 2011 The conformational dynamics induced by ligand binding to the tetracycline-binding aptamer is monitored via stopped-flow fluorescence spectroscopy and time-correlated single photon counting experiments.
Weigand, Julia E. +10 more
core +1 more source
Computational and Spectral Investigation of 5,12-Dihydro-5,12-ethanonaphthacene-13-carbaldehyde
Molecules, 2011 A conformational search of 5,12-dihydro-5,12-ethanonaphthacene-13-carbaldehyde predicted the presence of twelve conformations. The geometry of the twelve conformations established at the B3LYP/6-31G* level showed only six unique ones.
Abdulrahman I. Almansour +5 more
doaj +1 more source
Conformational Analysis of 1,3-Difluorinated Alkanes. [PDF]
J Org ChemFluorine substitution can have a profound impact on molecular conformation. Here, we present a detailed conformational analysis of how the 1,3-difluoropropylene motif (-CHF-CH2-CHF-) determines the conformational profiles of 1,3-difluoropropane, anti ...
Poole WG +7 more
europepmc +2 more sources
Synthesis and Ab Initio Study of Pyrano[2,3-d]pyrimidine Derivatives [PDF]
Iranian Journal of Chemistry & Chemical Engineering, 2014 Tetrahydrobenzo[b]pyran derivatives 1 were utilized for the synthesis of several new pyrano[2,3-d]pyrimidine derivatives 2. Compound 2 was obtained in the presence of Ac2O/H2SO4 (as a catalyst) and was confirmed by spectroscopic data such as IR, 1H NMR ...
Masoumeh Shahi +2 more
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