Evaluation of SARS-CoV-2 main protease and inhibitor interactions using dihedral angle distributions and radial distribution function
Sign Up to like & getrecommendations! Published in 2021 at "Heliyon"
DOI: 10.1016/j.heliyon.2021.e08220
Abstract: In order to evaluate the interactions between a potential drug candidate like inhibitor N3 and the residues in substrate binding site of SARS-CoV-2 main protease ( M pro ), we used molecular docking and dynamics… read more here.
Keywords: dihedral angle; inhibitor; angle distributions; radial distribution ... See more keywords
Interface morphologies and embrittlement behavior of α-Fe in liquid lead-bismuth eutectic at elevated temperature
Sign Up to like & getrecommendations! Published in 2019 at "Materials Characterization"
DOI: 10.1016/j.matchar.2018.10.017
Abstract: Abstract The grain-boundary penetration behavior and interfacial characteristics of α-Fe in lead-bismuth eutectic (LBE) at 900 °C have been investigated. The results indicate that α-Fe can be completely embrittled by liquid LBE in forms of grain… read more here.
Keywords: lbe; lead bismuth; penetration; dihedral angle ... See more keywords
Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its Al, Ga, In, and Tl Congeners.
Sign Up to like & getrecommendations! Published in 2018 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.8b00968
Abstract: A substituted divinylborinium cation was synthesized recently and characterized crystallographically as a gauche structure with a 153° C1-C2-C3-C4 dihedral angle. A full theoretical geometrical optimization of the bis(2-mesityl-1,2-diphenylvinyl)-borane cation shows excellent agreement with the crystal… read more here.
Keywords: dihedral angle; analysis; quantitative theoretical; predictions qualitative ... See more keywords
Hamiltonian Reweighing To Refine Protein Backbone Dihedral Angle Parameters in the GROMOS Force Field
Sign Up to like & getrecommendations! Published in 2020 at "Journal of chemical information and modeling"
DOI: 10.1021/acs.jcim.9b01034
Abstract: Molecular dynamics simulations of proteins depend critically on the underlying force field, which may be parameterized against experimental data or high-quality quantum calculations. Here, we develop search algorithms, based on Monte Carlo and steepest descent… read more here.
Keywords: dihedral angle; angle parameters; backbone dihedral; force field ... See more keywords
Dihedral-Angle Dependence of Intermolecular Transfer Integrals in BEDT-BDT-Based Radical-Cation Salts with θ-Type Molecular Arrangements
Sign Up to like & getrecommendations! Published in 2021 at "Crystals"
DOI: 10.3390/cryst11080868
Abstract: We report the structural and physical properties of a new organic Mott insulator (BEDT-BDT)AsF6 (BEDT-BDT: benzo[1,2-g:4,5-g′]bis(thieno[2,3-b][1,4dithiin). This AsF6 salt has the same structure as the PF6 salt. Although the anions are disordered, the donor molecules… read more here.
Keywords: dihedral angle; cation salts; dependence; radical cation ... See more keywords