Computational investigation of retro‐isomer equilibrium structures: Intrinsically disordered, foldable, and cyclic peptides
Sign Up to like & getrecommendations! Published in 2019 at "FEBS Letters"
DOI: 10.1002/1873-3468.13558
Abstract: We use all‐atom modeling and advanced‐sampling molecular dynamics simulations to investigate quantitatively the effect of peptide bond directionality on the equilibrium structures of four linear (two foldable, two disordered) and two cyclic peptides. We find… read more here.
Keywords: retro; computational investigation; cyclic peptides; equilibrium structures ... See more keywords
Computational investigation of functionalized carbenes on dinitrogen activation
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27046
Abstract: Activation of the dinitrogen triple bond is a crucial step in the overall fixation of atmospheric nitrogen into usable forms for industrial and biological applications. Current synthetic catalysts incorporate metal ions to facilitate the activation… read more here.
Keywords: computational investigation; investigation functionalized; functionalized carbenes; dinitrogen activation ... See more keywords
Photoinduced degradation of indigo carmine: insights from a computational investigation
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-020-04567-2
Abstract: In this work, we present a computational investigation on the photoexcitation of indigo carmine (IC). Physical insights regarding IC photoexcitation and photolysis were obtained from a fundamental perspective through quantum chemistry computations. Density functional theory… read more here.
Keywords: indigo carmine; computational investigation; excited state; dft ... See more keywords
Computational investigation, comparative approaches, molecular structural, vibrational spectral, non-covalent interaction (NCI), and electron excitations analysis of benzodiazepine derivatives
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04877-z
Abstract: The present work explores the structural parameters and vibrational frequencies as well as molecular interactions of benzodiazepine derivatives, such as clothiapine (CT), clozapine (CZ), and loxapine (LX). Employing fitting experimental data to theoretical results is… read more here.
Keywords: investigation comparative; comparative approaches; benzodiazepine derivatives; computational investigation ... See more keywords
Computational Investigation of Ripple Dynamics in Biofilms in Flowing Systems.
Sign Up to like & getrecommendations! Published in 2018 at "Biophysical journal"
DOI: 10.1016/j.bpj.2018.08.016
Abstract: Biofilms are collections of microorganisms that aggregate using a self-produced matrix of extracellular polymeric substance. It has been broadly demonstrated that many microbial infections in the body, including dental plaque, involve biofilms. While studying experimental… read more here.
Keywords: dynamics biofilms; ripple; computational investigation; investigation ripple ... See more keywords
Computational investigation of peptide binding stabilities of HLA-B*27 and HLA-B*44 alleles
Sign Up to like & getrecommendations! Published in 2020 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2019.107195
Abstract: Major Histocompatibility Complex (MHC) is a cell surface glycoprotein that binds to foreign antigens and presents them to T lymphocyte cells on the surface of Antigen Presenting Cells (APCs) for appropriate immune recognition. Recently, studies… read more here.
Keywords: peptide binding; investigation peptide; binding stabilities; hla ... See more keywords
Computational investigation of the flow inside a Tesla turbine rotor
Sign Up to like & getrecommendations! Published in 2019 at "Energy"
DOI: 10.1016/j.energy.2019.01.158
Abstract: Abstract Tesla expander is a bladeless turbine suited to low power range applications. In this article, a comparison between the performance prediction, as well as the assessment of the main flow characteristics, of a Tesla… read more here.
Keywords: rotor; investigation flow; turbine; computational investigation ... See more keywords
Computational investigation of the Laplace law in compression therapy.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of biomechanics"
DOI: 10.1016/j.jbiomech.2018.12.021
Abstract: This study aims to use computational methods for elucidating the effect of limb shape on subgarment and subcutaneous pressures, stresses and strains. A framework was built that generates computational models from 3D arm scans using… read more here.
Keywords: adipose tissues; computational investigation; investigation laplace; compression therapy ... See more keywords
Computational investigation of π-bond strengths in fluorinated ethylenes
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Fluorine Chemistry"
DOI: 10.1016/j.jfluchem.2016.12.015
Abstract: Abstract The strengths of π-bonds in a series of fluorinated ethylenes have been computationally investigated, and the potential energy surfaces for thermal C C bond rotation in fluorinated ethylenes, as well as in ethylene, have… read more here.
Keywords: strengths fluorinated; bond; fluorinated ethylenes; computational investigation ... See more keywords
The spectroscopic and computational investigation on interaction of a novel 1,2,3-triazole with three globular proteins
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Luminescence"
DOI: 10.1016/j.jlumin.2018.09.065
Abstract: Abstract The structural properties including quantum chemical parameters and theoretical spectrum of a newly synthesized compound, ethyl 5-phenyl-2-(o-tolyl)-2H-1,2,3- triazole-4-carboxylate (EPTC) have been investigated using GaussView5.0 program package and the time dependent density functional theory (TD… read more here.
Keywords: investigation interaction; interaction novel; globular proteins; computational investigation ... See more keywords
Computational Investigation on ESIPT-driven Luminescence of Imidazo[1,2-a]pyridine Derivatives Regulated by Inter/Intramolecular Hydrogen bonding
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Photochemistry and Photobiology A: Chemistry"
DOI: 10.1016/j.jphotochem.2021.113140
Abstract: Abstract The three newly synthesized imidazopyridine derivatives bearing inter/intramolecular hydrogen bond were computationally investigated. The quasi stable seven-membered ring systems of the compounds assisted by the intramolecular hydrogen bond exhibited distinct luminescence depending on the… read more here.
Keywords: hydrogen; computational investigation; intramolecular hydrogen; inter intramolecular ... See more keywords