Structural and energetic properties of tautomeric forms of phosphonyl thioamides
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2234-z
Abstract: Stable tautomeric forms in a series of phosphonyl thioamides have been studied using DFT methods. The molecules studied in this contribution present a phosphonyl group in β-position of the C–S bond connected to the amine… read more here.
Keywords: tautomeric forms; structural energetic; phosphonyl thioamides; bond ... See more keywords
Theoretical study of the structural and energetic properties of platinum clusters with up to 60 atoms
Sign Up to like & getrecommendations! Published in 2020 at "Structural Chemistry"
DOI: 10.1007/s11224-020-01679-6
Abstract: Applying a theoretical approach that combines an efficient and fast global optimization based on genetic algorithms (GA) to search in structure space and the parameterized density-functional tight-binding (DFTB) method for the calculation of the energy… read more here.
Keywords: structural energetic; theoretical study; properties platinum; study structural ... See more keywords
The four-helix bundle in cholinesterase dimers: Structural and energetic determinants of stability.
Sign Up to like & getrecommendations! Published in 2019 at "Chemico-biological interactions"
DOI: 10.1016/j.cbi.2019.06.012
Abstract: The crystal structures of truncated forms of cholinesterases provide good models for assessing the role of non-covalent interactions in dimer assembly in the absence of cross-linking disulfide bonds. These structures identify the four-helix bundle that… read more here.
Keywords: four helix; structural energetic; dimerization; helix bundle ... See more keywords
Structural and energetic properties of P3HT and PCBM layers on the Ag(1 1 1) surface
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112997
Abstract: Abstract The structural and energetic properties of poly(3-hexyl-thiophene) (P3HT) and 6,6-phenyl C61 butyric acid methyl ester (PCBM) monolayers and multilayers on the Ag(1 1 1) surface are investigated using classical force fields and molecular dynamics simulations. The… read more here.
Keywords: structural energetic; properties p3ht; p3ht pcbm; pcbm layers ... See more keywords
Structural and energetic evolution of fibrinogen toward to the betablocker interactions.
Sign Up to like & getrecommendations! Published in 2019 at "International journal of biological macromolecules"
DOI: 10.1016/j.ijbiomac.2019.06.229
Abstract: We present a computational analysis coupled with experimental studies, focusing on the binding-interaction between beta-adrenoreceptor blocking agents (acebutolol and propranolol) with fibrinogen protein (E-region). Herein, computational modeling on structural validation and flexibility properties of fibrinogen… read more here.
Keywords: structural energetic; fibrinogen; fibrinogen region; energetic evolution ... See more keywords
Structural and Energetic Features of Base-Base Stacking Contacts in RNA
Sign Up to like & getrecommendations! Published in 2023 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.2c01116
Abstract: Nucleobase π-π stacking is one of the crucial organizing interactions within three-dimensional (3D) RNA architectures. Characterizing the structural variability of these contacts in RNA crystal structures will help delineate their subtleties and their role in… read more here.
Keywords: contacts rna; stacking contacts; structural energetic; stacking geometries ... See more keywords
Structural–Energetic Basis for Coupling between Equilibrium Fluctuations and Phosphorylation in a Protein Native Ensemble
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DOI: 10.1021/acscentsci.1c01548
Abstract: The functioning of proteins is intimately tied to their fluctuations in the native ensemble. The structural–energetic features that determine fluctuation amplitudes and hence the shape of the underlying landscape, which in turn determine the magnitude… read more here.
Keywords: structural energetic; basis; phosphorylation; equilibrium fluctuations ... See more keywords
Structural and Energetic Properties of Weak Noncovalent Interactions in Two Closely Related 3,6-Disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole Derivatives: In Vitro Cyclooxygenase Activity, Crystallography, and Computational Investigations
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c04252
Abstract: Two 3,6-disubstituted-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole derivatives, namely, 3-(adamantan-1-yl)-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 1 and 6-(2-chloro-6-fluorophenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole 2, were prepared, and the detailed analysis of the weak intermolecular interactions responsible for the supramolecular self-assembly was performed using X-ray diffraction and theoretical tools. Analyses of… read more here.
Keywords: triazolo thiadiazole; energetic properties; structural energetic; thiadiazole derivatives ... See more keywords
Structural and Energetic Insights Into the Interaction of Niacin With the GPR109A Receptor
Sign Up to like & getrecommendations! Published in 2021 at "Bioinformatics and Biology Insights"
DOI: 10.1177/11779322211056122
Abstract: The transmembrane G-protein coupled receptor GPR109A has been previously shown to function as a receptor for niacin in mediating antilipolytic effects. Although administration of high doses of niacin has shown beneficial effects on lipid metabolism,… read more here.
Keywords: insights interaction; niacin gpr109a; structural energetic; gpr109a ... See more keywords
Molecular Basis of Inhibitory Mechanism of Naltrexone and Its Metabolites through Structural and Energetic Analyses
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27154919
Abstract: Naltrexone is a potent opioid antagonist with good blood–brain barrier permeability, targeting different endogenous opioid receptors, particularly the mu-opioid receptor (MOR). Therefore, it represents a promising candidate for drug development against drug addiction. However, the… read more here.
Keywords: structural energetic; hmor; basis inhibitory; molecular basis ... See more keywords